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MoAsBr9

Alexandria ALEX

Alex-ID: agm008328680 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MoAsBr9
Alex-ID
agm008328680
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
818.17
ų
Cell a
7.0626
Å
Cell b
10.6169
Å
Cell c
12.3821
Å
α angle
110.89
°
β angle
108.28
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAsBr9
Mo
2.00 · 9.1%
As
2.00 · 9.1%
Br
18.00 · 81.8%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.3956
eV/atom
Corrected total energy
-69.7767
eV
Raw total energy
-69.7767
eV

Electronic Structure

Indirect band gap
0.5816
eV
Direct band gap
0.6175
eV
DOS at Fermi level
-1.3050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC9_3_spg2

Decomposition

MoBr5 AsBr3 Br

Computed at

2024-03-03 03:54:28.557980

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: agm008328680).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm008328680
data_agm008328680
_cell_length_a     7.06260
_cell_length_b     10.61693
_cell_length_c     12.38214
_cell_angle_alpha  110.88576
_cell_angle_beta   108.28229
_cell_angle_gamma  89.45105
_cell_volume       818.17037
_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 0.59601 0.25643 0.70624 1.00000
  Mo2 Mo 0.40399 0.74357 0.29376 1.00000
  As1 As 0.90860 0.31355 0.17946 1.00000
  As2 As 0.09140 0.68645 0.82054 1.00000
  Br1 Br 0.65197 0.22048 0.51173 1.00000
  Br2 Br 0.34803 0.77952 0.48827 1.00000
  Br3 Br 0.45835 0.47343 0.70525 1.00000
  Br4 Br 0.54165 0.52657 0.29475 1.00000
  Br5 Br 0.73351 0.04335 0.71138 1.00000
  Br6 Br 0.26649 0.95665 0.28862 1.00000
  Br7 Br 0.94095 0.38188 0.82386 1.00000
  Br8 Br 0.05905 0.61812 0.17614 1.00000
  Br9 Br 0.54015 0.30103 0.90703 1.00000
  Br10 Br 0.45985 0.69897 0.09297 1.00000
  Br11 Br 0.25494 0.13197 0.59610 1.00000
  Br12 Br 0.74506 0.86803 0.40390 1.00000
  Br13 Br 0.12224 0.20439 0.06930 1.00000
  Br14 Br 0.87776 0.79561 0.93070 1.00000
  Br15 Br 0.12894 0.37697 0.38496 1.00000
  Br16 Br 0.87106 0.62303 0.61504 1.00000
  Br17 Br 0.71175 0.12269 0.16352 1.00000
  Br18 Br 0.28825 0.87731 0.83648 1.00000
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