Cs2Te4O9
Alexandria ALEXAlex-ID: agm005237419 · Space group: I-42d (#122)
Basic Information
Formula
Cs2Te4O9
Alex-ID
agm005237419
Elements
3
Sites
60
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
1,255.69
ų
Cell a
12.9996
Å
Cell b
12.9996
Å
Cell c
12.9996
Å
α angle
130.08
°
β angle
130.08
°
γ angle
73.28
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2Te4O9
Cs
8.00 · 13.3%
Te
16.00 · 26.7%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6822
eV/atom
Corrected total energy
-336.5440
eV
Raw total energy
-311.2615
eV
Electronic Structure
Indirect band gap
2.6055
eV
Direct band gap
2.6055
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C9_31_spg122
Decomposition
Cs2Te4O9
Computed at
2023-04-19 21:37:22.385685
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237419).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005237419
data_agm005237419
_cell_length_a 12.99963
_cell_length_b 12.99963
_cell_length_c 12.99963
_cell_angle_alpha 130.07670
_cell_angle_beta 130.07670
_cell_angle_gamma 73.28417
_cell_volume 1255.68716
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.37500 0.40022 0.52522 1.00000
Cs2 Cs 0.87500 0.84978 0.47478 1.00000
Cs3 Cs 0.15022 0.62500 0.02522 1.00000
Cs4 Cs 0.59978 0.12500 0.97478 1.00000
Cs5 Cs 0.50359 0.00359 0.50000 1.00000
Cs6 Cs 0.24641 0.24641 0.00000 1.00000
Cs7 Cs 0.99641 0.49641 0.50000 1.00000
Cs8 Cs 0.75359 0.75359 0.00000 1.00000
Te1 Te 0.18381 0.93435 0.99673 1.00000
Te2 Te 0.56619 0.06292 0.25054 1.00000
Te3 Te 0.93762 0.18708 0.00327 1.00000
Te4 Te 0.81238 0.31565 0.74946 1.00000
Te5 Te 0.81292 0.81619 0.75054 1.00000
Te6 Te 0.93708 0.18762 0.50327 1.00000
Te7 Te 0.06565 0.06238 0.24946 1.00000
Te8 Te 0.68435 0.43381 0.49673 1.00000
Te9 Te 0.46396 0.70735 0.02929 1.00000
Te10 Te 0.28604 0.81533 0.74339 1.00000
Te11 Te 0.67807 0.43467 0.97071 1.00000
Te12 Te 0.07193 0.54265 0.25661 1.00000
Te13 Te 0.56533 0.53604 0.24339 1.00000
Te14 Te 0.18467 0.92807 0.47071 1.00000
Te15 Te 0.29265 0.32193 0.75661 1.00000
Te16 Te 0.45735 0.71396 0.52929 1.00000
O1 O 0.52637 0.71973 0.21314 1.00000
O2 O 0.22363 0.93677 0.69336 1.00000
O3 O 0.50659 0.31323 0.78686 1.00000
O4 O 0.24341 0.53027 0.30664 1.00000
O5 O 0.68677 0.47363 0.19336 1.00000
O6 O 0.06323 0.75659 0.28686 1.00000
O7 O 0.28027 0.49341 0.80664 1.00000
O8 O 0.46973 0.77637 0.71314 1.00000
O9 O 0.04550 0.80663 0.89638 1.00000
O10 O 0.70450 0.10088 0.26113 1.00000
O11 O 0.91025 0.14912 0.10362 1.00000
O12 O 0.83975 0.44337 0.73887 1.00000
O13 O 0.85088 0.95450 0.76113 1.00000
O14 O 0.89912 0.16025 0.60362 1.00000
O15 O 0.19337 0.08975 0.23887 1.00000
O16 O 0.55663 0.29550 0.39638 1.00000
O17 O 0.33940 0.87706 0.11261 1.00000
O18 O 0.41060 0.02321 0.03766 1.00000
O19 O 0.76445 0.22679 0.88739 1.00000
O20 O 0.98555 0.37294 0.96234 1.00000
O21 O 0.77321 0.66060 0.53766 1.00000
O22 O 0.97679 0.01445 0.38739 1.00000
O23 O 0.12294 0.23555 0.46234 1.00000
O24 O 0.62706 0.58940 0.61261 1.00000
O25 O 0.15090 0.81267 0.76826 1.00000
O26 O 0.59910 0.86736 0.16177 1.00000
O27 O 0.04441 0.38264 0.23174 1.00000
O28 O 0.70559 0.43733 0.83823 1.00000
O29 O 0.61736 0.84910 0.66177 1.00000
O30 O 0.13264 0.29441 0.73174 1.00000
O31 O 0.18733 0.95559 0.33823 1.00000
O32 O 0.56267 0.40090 0.26826 1.00000
O33 O 0.60230 0.60230 0.00000 1.00000
O34 O 0.14770 0.64770 0.50000 1.00000
O35 O 0.39770 0.39770 0.00000 1.00000
O36 O 0.35230 0.85230 0.50000 1.00000
