TeC6(ClF7)2
Alexandria ALEXAlex-ID: agm006232256 · Space group: C2/c (#15)
Basic Information
Formula
TeC6(ClF7)2
Alex-ID
agm006232256
Elements
4
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
751.94
ų
Cell a
11.0236
Å
Cell b
11.0236
Å
Cell c
8.3013
Å
α angle
75.70
°
β angle
75.70
°
γ angle
50.80
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TeC6(ClF7)2
Te
2.00 · 4.3%
C
12.00 · 26.1%
Cl
4.00 · 8.7%
F
28.00 · 60.9%
Energy & Stability
Energy above hull
0.2075
eV/atom
Formation energy
-1.6133
eV/atom
Corrected total energy
-235.9744
eV
Raw total energy
-235.9744
eV
Electronic Structure
Indirect band gap
3.3429
eV
Direct band gap
3.3752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C6D14_5_spg15
Decomposition
CF4 TeCl4 TeF4 C
Computed at
2024-06-24 13:44:28.229394
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: agm006232256).
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 agm006232256
data_agm006232256
_cell_length_a 11.02355
_cell_length_b 11.02355
_cell_length_c 8.30129
_cell_angle_alpha 75.70318
_cell_angle_beta 75.70318
_cell_angle_gamma 50.79854
_cell_volume 751.94199
_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 0.36408 0.63592 0.25000 1.00000
Te2 Te 0.63592 0.36408 0.75000 1.00000
C1 C 0.11324 0.73022 0.21281 1.00000
C2 C 0.26978 0.88676 0.28719 1.00000
C3 C 0.88676 0.26978 0.78719 1.00000
C4 C 0.73022 0.11324 0.71281 1.00000
C5 C 0.12332 0.58778 0.18938 1.00000
C6 C 0.41222 0.87668 0.31062 1.00000
C7 C 0.87668 0.41222 0.81062 1.00000
C8 C 0.58778 0.12332 0.68938 1.00000
C9 C 0.96259 0.61444 0.21599 1.00000
C10 C 0.38556 0.03741 0.28401 1.00000
C11 C 0.03741 0.38556 0.78401 1.00000
C12 C 0.61444 0.96259 0.71599 1.00000
Cl1 Cl 0.28381 0.60085 0.55588 1.00000
Cl2 Cl 0.39915 0.71619 0.94412 1.00000
Cl3 Cl 0.71619 0.39915 0.44412 1.00000
Cl4 Cl 0.60085 0.28381 0.05588 1.00000
F1 F 0.01228 0.79808 0.34963 1.00000
F2 F 0.20192 0.98772 0.15037 1.00000
F3 F 0.98772 0.20192 0.65037 1.00000
F4 F 0.79808 0.01228 0.84963 1.00000
F5 F 0.06311 0.83958 0.07744 1.00000
F6 F 0.16042 0.93689 0.42256 1.00000
F7 F 0.93689 0.16042 0.92256 1.00000
F8 F 0.83958 0.06311 0.57744 1.00000
F9 F 0.21746 0.46187 0.30065 1.00000
F10 F 0.53813 0.78254 0.19935 1.00000
F11 F 0.78254 0.53813 0.69935 1.00000
F12 F 0.46187 0.21746 0.80065 1.00000
F13 F 0.19256 0.55011 0.03099 1.00000
F14 F 0.44989 0.80744 0.46901 1.00000
F15 F 0.80744 0.44989 0.96901 1.00000
F16 F 0.55011 0.19256 0.53099 1.00000
F17 F 0.89337 0.63947 0.37507 1.00000
F18 F 0.36053 0.10663 0.12493 1.00000
F19 F 0.10663 0.36053 0.62493 1.00000
F20 F 0.63947 0.89337 0.87507 1.00000
F21 F 0.98908 0.48497 0.18276 1.00000
F22 F 0.51503 0.01092 0.31724 1.00000
F23 F 0.01092 0.51503 0.81724 1.00000
F24 F 0.48497 0.98908 0.68276 1.00000
F25 F 0.86405 0.74038 0.11111 1.00000
F26 F 0.25962 0.13595 0.38889 1.00000
F27 F 0.13595 0.25962 0.88889 1.00000
F28 F 0.74038 0.86405 0.61111 1.00000
