O8Te4

Structure

Axis x y z Periodic
1 4.819 0.000 0.000 True
2 0.000 4.822 0.000 True
3 0.000 0.000 7.443 True
Lengths: 4.8194.8227.443
Angles: 90.00090.00090.000

Download tensors for Python

Download tensors for MATLAB

Mode Frequency (THz) Frequency (1/cm) Raman Activity IR Activity IR Labels Degeneracy
Mode 0 0.000 0.001 ? ? None 3
Mode 1 1.883 62.800 X A 1
Mode 2 2.781 92.750 X X B1 1
Mode 3 3.756 125.282 X X B3 1
Mode 4 3.765 125.600 X X B2 1
Mode 5 3.940 131.413 X A 1
Mode 6 4.260 142.087 ? ? None 2
Mode 7 5.055 168.622 X A 1
Mode 8 5.190 173.119 X X B3 1
Mode 9 5.196 173.304 X X B2 1
Mode 10 6.170 205.826 X X B2 1
Mode 11 6.173 205.900 X X B3 1
Mode 12 6.415 213.991 X A 1
Mode 13 6.528 217.738 X A 1
Mode 14 7.887 263.073 X X B1 1
Mode 15 7.914 263.985 X X B1 1
Mode 16 8.379 279.500 X X B2 1
Mode 17 8.384 279.673 X X B3 1
Mode 18 8.886 296.414 X X B1 1
Mode 19 9.506 317.069 X X B3 1
Mode 20 9.510 317.227 X X B2 1
Mode 21 9.758 325.501 X X B2 1
Mode 22 9.765 325.711 X X B3 1
Mode 23 11.194 373.393 X A 1
Mode 24 11.896 396.802 X X B1 1
Mode 25 15.940 531.715 X X B1 1
Mode 26 16.019 534.326 X A 1
Mode 27 17.910 597.421 X X B2 1
Mode 28 17.911 597.439 X X B3 1
Mode 29 18.020 601.067 X A 1
Mode 30 21.341 711.874 X X B2 1
Mode 31 21.349 712.116 X X B3 1
Mode 32 21.698 723.760 X X B1 1

ZTeij Ux Uy Uz
Px4.991.660.18
Py1.655.000.18
Pz0.740.735.70
ZOij Ux Uy Uz
Px-2.70-1.700.75
Py-1.02-2.300.39
Pz1.081.15-2.85
ZOij Ux Uy Uz
Px-2.30-1.02-0.39
Py-1.70-2.70-0.75
Pz-1.15-1.08-2.85

Key Description
pretty Pretty Formula TeO2
stoichiometry Stoichiometry based on Pretty Formula AB2
mpid Material project id mp-561224
bandgap_mp Bandgap from The Materials Project (eV) 2.913
bandgap Calculated Bandgap (eV)
cbm Conduction band minimum (eV)
vbm Valence band maximum (eV)
natoms Number of atoms 12
volume Volume of unit cell (Ang3)
mass Sum of atomic masses in unit cell (au)
diel_mp Dielectric constants form The Materials Project
5.4920.0000.000
0.0006.0660.000
0.0000.0005.191
diel Dielectric constants
5.8860.0000.000
0.0005.8920.000
0.0000.0006.769
pointgroup Point Group 222
spacegroup Hermann Mauguin P2_12_12_1 (19)
negative_freq_Gamma Negative frequency in Gamma-point False
negative_freq_path Negative frequency in phonon dispersion False
dimensionality Dimensionality with Larsen method 3D
dimensionality_fcdimen Dimensionality with FCDimen method ['3D', '0D', '0D']
sc_size Supercell size used in phonon calculation [3, 2, 2]
mp_e_above_hull Energy Above Hull / Atom (eV) 0.013
exp_obs Experimentally observed Based on Materials project True
tags Tags from Materials project ['Paratellurite HP', 'Tellurium oxide - beta', 'High pressure experimental phase']
icsd ICSD ids ['icsd-34423']
Refs References Phonon Database , Materials Project
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.