Mo3(SBr)10
Alexandria ALEXAlex-ID: agm007992836 · Space group: P-1 (#2)
Basic Information
Formula
Mo3(SBr)10
Alex-ID
agm007992836
Elements
3
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,493.03
ų
Cell a
10.1459
Å
Cell b
10.1023
Å
Cell c
16.1376
Å
α angle
79.40
°
β angle
85.11
°
γ angle
66.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mo3(SBr)10
Mo
6.00 · 13.0%
S
20.00 · 43.5%
Br
20.00 · 43.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6493
eV/atom
Corrected total energy
-210.8597
eV
Raw total energy
-197.5904
eV
Electronic Structure
Indirect band gap
1.5934
eV
Direct band gap
1.6085
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B10C10_0_spg2
Decomposition
Mo3(SBr)10
Computed at
2025-02-01 20:23:32
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: agm007992836).
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 agm007992836
data_agm007992836
_cell_length_a 10.14588
_cell_length_b 10.10225
_cell_length_c 16.13763
_cell_angle_alpha 79.39971
_cell_angle_beta 85.11240
_cell_angle_gamma 66.69530
_cell_volume 1493.03289
_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
Mo1 Mo 0.26145 0.26740 0.30307 1.00000
Mo2 Mo 0.73858 0.73260 0.69692 1.00000
Mo3 Mo 0.47558 0.02163 0.26212 1.00000
Mo4 Mo 0.52447 0.97839 0.73787 1.00000
Mo5 Mo 0.26129 0.19021 0.14953 1.00000
Mo6 Mo 0.73870 0.80973 0.85047 1.00000
S1 S 0.23039 0.05594 0.28115 1.00000
S2 S 0.76969 0.94402 0.71887 1.00000
S3 S 0.51493 0.22063 0.30437 1.00000
S4 S 0.48510 0.77945 0.69556 1.00000
S5 S 0.45070 0.09746 0.40243 1.00000
S6 S 0.54940 0.90262 0.59754 1.00000
S7 S 0.51424 0.12758 0.11897 1.00000
S8 S 0.48574 0.87244 0.88100 1.00000
S9 S 0.45571 0.95419 0.12434 1.00000
S10 S 0.54434 0.04578 0.87566 1.00000
S11 S 0.25208 0.42599 0.17017 1.00000
S12 S 0.74783 0.57399 0.82979 1.00000
S13 S 0.06268 0.39963 0.19989 1.00000
S14 S 0.93729 0.60028 0.80013 1.00000
S15 S 0.05752 0.31498 0.41274 1.00000
S16 S 0.94251 0.68503 0.58724 1.00000
S17 S 0.53862 0.76468 0.34799 1.00000
S18 S 0.46140 0.23534 0.65202 1.00000
S19 S 0.10432 0.09261 0.08449 1.00000
S20 S 0.89566 0.90728 0.91556 1.00000
Br1 Br 0.21136 0.49111 0.37886 1.00000
Br2 Br 0.78864 0.50891 0.62111 1.00000
Br3 Br 0.14827 0.21407 0.54441 1.00000
Br4 Br 0.85171 0.78600 0.45557 1.00000
Br5 Br 0.91967 0.18436 0.40310 1.00000
Br6 Br 0.08038 0.81565 0.59688 1.00000
Br7 Br 0.75668 0.87209 0.27097 1.00000
Br8 Br 0.24334 0.12798 0.72903 1.00000
Br9 Br 0.55012 0.60816 0.25806 1.00000
Br10 Br 0.44968 0.39189 0.74198 1.00000
Br11 Br 0.35668 0.75664 0.43671 1.00000
Br12 Br 0.64333 0.24356 0.56340 1.00000
Br13 Br 0.20127 0.30341 0.99113 1.00000
Br14 Br 0.79866 0.69642 0.00887 1.00000
Br15 Br 0.86867 0.23443 0.11053 1.00000
Br16 Br 0.13129 0.76545 0.88949 1.00000
Br17 Br 0.12096 0.87221 0.15924 1.00000
Br18 Br 0.87912 0.12768 0.84083 1.00000
Br19 Br 0.56807 0.41005 0.14229 1.00000
Br20 Br 0.43184 0.59005 0.85765 1.00000
