TePCl9
Alexandria ALEXAlex-ID: agm005270833 · Space group: Ima2 (#46)
Basic Information
Formula
TePCl9
Alex-ID
agm005270833
Elements
3
Sites
44
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
1,439.76
ų
Cell a
12.5772
Å
Cell b
12.5772
Å
Cell c
12.5772
Å
α angle
118.06
°
β angle
118.65
°
γ angle
92.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TePCl9
Te
4.00 · 9.1%
P
4.00 · 9.1%
Cl
36.00 · 81.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1102
eV/atom
Corrected total energy
-128.1921
eV
Raw total energy
-128.1921
eV
Electronic Structure
Indirect band gap
1.8286
eV
Direct band gap
1.8286
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC9_10_spg46
Decomposition
TePCl9
Computed at
2022-12-14 22:05:24.713062
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: agm005270833).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005270833
data_agm005270833
_cell_length_a 12.57720
_cell_length_b 12.57720
_cell_length_c 12.57720
_cell_angle_alpha 118.06175
_cell_angle_beta 118.65097
_cell_angle_gamma 92.87197
_cell_volume 1439.76221
_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
Te1 Te 0.75801 0.84509 0.10309 1.00000
Te2 Te 0.17499 0.75017 0.42516 1.00000
Te3 Te 0.25801 0.15491 0.91292 1.00000
Te4 Te 0.67499 0.24983 0.42482 1.00000
P1 P 0.18584 0.70426 0.93406 1.00000
P2 P 0.68584 0.75178 0.48158 1.00000
P3 P 0.22980 0.29574 0.48158 1.00000
P4 P 0.72980 0.24822 0.93406 1.00000
Cl1 Cl 0.82512 0.40069 0.43101 1.00000
Cl2 Cl 0.09443 0.58141 0.17584 1.00000
Cl3 Cl 0.24922 0.34602 0.09524 1.00000
Cl4 Cl 0.87981 0.20724 0.93659 1.00000
Cl5 Cl 0.53032 0.10589 0.43101 1.00000
Cl6 Cl 0.15242 0.68491 0.75532 1.00000
Cl7 Cl 0.24458 0.13542 0.46547 1.00000
Cl8 Cl 0.84974 0.32783 0.67757 1.00000
Cl9 Cl 0.48553 0.16271 0.14824 1.00000
Cl10 Cl 0.33004 0.86458 0.10915 1.00000
Cl11 Cl 0.22935 0.55678 0.93659 1.00000
Cl12 Cl 0.65242 0.89709 0.46750 1.00000
Cl13 Cl 0.27706 0.94543 0.72250 1.00000
Cl14 Cl 0.32512 0.89411 0.42443 1.00000
Cl15 Cl 0.89972 0.98448 0.09112 1.00000
Cl16 Cl 0.98553 0.83729 0.32281 1.00000
Cl17 Cl 0.72935 0.79276 0.67257 1.00000
Cl18 Cl 0.57272 0.85899 0.93171 1.00000
Cl19 Cl 0.37981 0.44322 0.67257 1.00000
Cl20 Cl 0.07272 0.14101 0.71373 1.00000
Cl21 Cl 0.74458 0.27911 0.10915 1.00000
Cl22 Cl 0.02960 0.70529 0.93332 1.00000
Cl23 Cl 0.34974 0.67217 0.52191 1.00000
Cl24 Cl 0.10664 0.01552 0.91524 1.00000
Cl25 Cl 0.52960 0.59628 0.32431 1.00000
Cl26 Cl 0.39972 0.30860 0.91524 1.00000
Cl27 Cl 0.60664 0.69140 0.09112 1.00000
Cl28 Cl 0.77706 0.05457 0.33163 1.00000
Cl29 Cl 0.57041 0.10291 0.75532 1.00000
Cl30 Cl 0.72803 0.40372 0.93332 1.00000
Cl31 Cl 0.83004 0.72089 0.46547 1.00000
Cl32 Cl 0.07041 0.31509 0.46750 1.00000
Cl33 Cl 0.03032 0.59931 0.42443 1.00000
Cl34 Cl 0.74922 0.65398 0.90321 1.00000
Cl35 Cl 0.59443 0.41859 0.51303 1.00000
Cl36 Cl 0.22803 0.29471 0.32431 1.00000
