Te10Mo3I10
Alexandria ALEXAlex-ID: agm005237196 · Space group: P-1 (#2)
Basic Information
Formula
Te10Mo3I10
Alex-ID
agm005237196
Elements
3
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,075.19
ų
Cell a
11.2267
Å
Cell b
11.3547
Å
Cell c
18.1908
Å
α angle
84.26
°
β angle
76.49
°
γ angle
66.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Te10Mo3I10
Te
20.00 · 43.5%
Mo
6.00 · 13.0%
I
20.00 · 43.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2293
eV/atom
Corrected total energy
-169.3723
eV
Raw total energy
-169.3723
eV
Electronic Structure
Indirect band gap
1.2282
eV
Direct band gap
1.2564
eV
DOS at Fermi level
-0.0150
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B10C10_0_spg2
Decomposition
Te10Mo3I10
Computed at
2022-12-15 05:47:37.257261
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: agm005237196).
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 agm005237196
data_agm005237196
_cell_length_a 11.22673
_cell_length_b 11.35474
_cell_length_c 18.19082
_cell_angle_alpha 84.25766
_cell_angle_beta 76.49170
_cell_angle_gamma 66.98537
_cell_volume 2075.18856
_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 0.94191 0.76069 0.72389 1.00000
Te2 Te 0.05809 0.23931 0.27611 1.00000
Te3 Te 0.74040 0.47692 0.71717 1.00000
Te4 Te 0.25960 0.52308 0.28283 1.00000
Te5 Te 0.89325 0.56161 0.60145 1.00000
Te6 Te 0.10675 0.43839 0.39855 1.00000
Te7 Te 0.83331 0.47246 0.89664 1.00000
Te8 Te 0.16669 0.52754 0.10336 1.00000
Te9 Te 0.05087 0.53743 0.87283 1.00000
Te10 Te 0.94913 0.46257 0.12717 1.00000
Te11 Te 0.54507 0.73682 0.85323 1.00000
Te12 Te 0.45493 0.26318 0.14677 1.00000
Te13 Te 0.60656 0.94902 0.81305 1.00000
Te14 Te 0.39344 0.05098 0.18695 1.00000
Te15 Te 0.66654 0.94202 0.61972 1.00000
Te16 Te 0.33346 0.05798 0.38028 1.00000
Te17 Te 0.19711 0.44033 0.65207 1.00000
Te18 Te 0.80289 0.55967 0.34793 1.00000
Te19 Te 0.91278 0.85294 0.92289 1.00000
Te20 Te 0.08722 0.14706 0.07711 1.00000
Mo1 Mo 0.71971 0.72875 0.71744 1.00000
Mo2 Mo 0.28029 0.27125 0.28256 1.00000
Mo3 Mo 0.94711 0.52157 0.75010 1.00000
Mo4 Mo 0.05289 0.47843 0.24990 1.00000
Mo5 Mo 0.79619 0.72332 0.85728 1.00000
Mo6 Mo 0.20381 0.27668 0.14272 1.00000
I1 I 0.49185 0.78966 0.64859 1.00000
I2 I 0.50815 0.21034 0.35141 1.00000
I3 I 0.78549 0.86458 0.46894 1.00000
I4 I 0.21451 0.13542 0.53106 1.00000
I5 I 0.82606 0.08282 0.62970 1.00000
I6 I 0.17394 0.91718 0.37030 1.00000
I7 I 0.09175 0.24450 0.73880 1.00000
I8 I 0.90825 0.75550 0.26120 1.00000
I9 I 0.38703 0.41424 0.73632 1.00000
I10 I 0.61297 0.58576 0.26368 1.00000
I11 I 0.22610 0.64785 0.55738 1.00000
I12 I 0.77390 0.35215 0.44262 1.00000
I13 I 0.68959 0.78044 0.01771 1.00000
I14 I 0.31041 0.21956 0.98229 1.00000
I15 I 0.76635 0.11793 0.91425 1.00000
I16 I 0.23365 0.88207 0.08575 1.00000
I17 I 0.15072 0.85398 0.82187 1.00000
I18 I 0.84928 0.14602 0.17813 1.00000
I19 I 0.55777 0.43904 0.88300 1.00000
I20 I 0.44223 0.56096 0.11700 1.00000
