Te10Mo3Br10
Alexandria ALEXAlex-ID: agm007992908 · Space group: P-1 (#2)
Basic Information
Formula
Te10Mo3Br10
Alex-ID
agm007992908
Elements
3
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,861.46
ų
Cell a
10.5981
Å
Cell b
10.6953
Å
Cell c
18.3101
Å
α angle
85.29
°
β angle
103.95
°
γ angle
112.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Te10Mo3Br10
Te
20.00 · 43.5%
Mo
6.00 · 13.0%
Br
20.00 · 43.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3749
eV/atom
Corrected total energy
-178.5213
eV
Raw total energy
-178.5213
eV
Electronic Structure
Indirect band gap
1.3838
eV
Direct band gap
1.4268
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B10C10_0_spg2
Decomposition
Te10Mo3Br10
Computed at
2025-03-05 07:42:36.083349
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: agm007992908).
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 agm007992908
data_agm007992908
_cell_length_a 10.59810
_cell_length_b 10.69528
_cell_length_c 18.31007
_cell_angle_alpha 85.29184
_cell_angle_beta 103.95499
_cell_angle_gamma 112.44725
_cell_volume 1861.45520
_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 0.94695 0.23673 0.27531 1.00000
Te2 Te 0.05305 0.76327 0.72469 1.00000
Te3 Te 0.70180 0.51570 0.27550 1.00000
Te4 Te 0.29820 0.48430 0.72450 1.00000
Te5 Te 0.87016 0.44080 0.39480 1.00000
Te6 Te 0.12984 0.55920 0.60520 1.00000
Te7 Te 0.81110 0.52855 0.10192 1.00000
Te8 Te 0.18890 0.47145 0.89808 1.00000
Te9 Te 0.05392 0.47676 0.12898 1.00000
Te10 Te 0.94608 0.52324 0.87102 1.00000
Te11 Te 0.51847 0.23990 0.13993 1.00000
Te12 Te 0.48153 0.76010 0.86007 1.00000
Te13 Te 0.59730 0.02319 0.18012 1.00000
Te14 Te 0.40270 0.97681 0.81988 1.00000
Te15 Te 0.65424 0.03232 0.37072 1.00000
Te16 Te 0.34576 0.96768 0.62928 1.00000
Te17 Te 0.18592 0.58595 0.35162 1.00000
Te18 Te 0.81408 0.41405 0.64838 1.00000
Te19 Te 0.92735 0.14983 0.07578 1.00000
Te20 Te 0.07265 0.85017 0.92422 1.00000
Mo1 Mo 0.70251 0.25581 0.27747 1.00000
Mo2 Mo 0.29749 0.74419 0.72253 1.00000
Mo3 Mo 0.93212 0.48214 0.24824 1.00000
Mo4 Mo 0.06788 0.51786 0.75176 1.00000
Mo5 Mo 0.79034 0.26814 0.14115 1.00000
Mo6 Mo 0.20966 0.73186 0.85885 1.00000
Br1 Br 0.47584 0.18002 0.33910 1.00000
Br2 Br 0.52416 0.81998 0.66090 1.00000
Br3 Br 0.76301 0.11215 0.50920 1.00000
Br4 Br 0.23699 0.88785 0.49080 1.00000
Br5 Br 0.82785 0.91309 0.36712 1.00000
Br6 Br 0.17215 0.08691 0.63288 1.00000
Br7 Br 0.06026 0.75571 0.26383 1.00000
Br8 Br 0.93974 0.24429 0.73617 1.00000
Br9 Br 0.38914 0.64718 0.28255 1.00000
Br10 Br 0.61086 0.35282 0.71745 1.00000
Br11 Br 0.24466 0.39176 0.43066 1.00000
Br12 Br 0.75534 0.60824 0.56934 1.00000
Br13 Br 0.69739 0.21347 0.99059 1.00000
Br14 Br 0.30261 0.78653 0.00941 1.00000
Br15 Br 0.78797 0.88990 0.06529 1.00000
Br16 Br 0.21203 0.11010 0.93471 1.00000
Br17 Br 0.14458 0.13141 0.17382 1.00000
Br18 Br 0.85542 0.86859 0.82618 1.00000
Br19 Br 0.53020 0.53477 0.11576 1.00000
Br20 Br 0.46980 0.46523 0.88424 1.00000
