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CsMoHBr6

Alexandria ALEX

Alex-ID: agm005095366 · Space group: P-1 (#2)

Basic Information

Formula
CsMoHBr6
Alex-ID
agm005095366
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.35
ų
Cell a
8.5998
Å
Cell b
7.2591
Å
Cell c
6.7589
Å
α angle
73.38
°
β angle
75.33
°
γ angle
49.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMoHBr6
Cs
1.00 · 11.1%
Mo
1.00 · 11.1%
H
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.7471
eV/atom
Corrected total energy
-31.6885
eV
Raw total energy
-31.6885
eV

Electronic Structure

Indirect band gap
0.0041
eV
Direct band gap
0.0838
eV
DOS at Fermi level
5.2280
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_289_spg1

Decomposition

MoBr4 Cs2MoBr6 HBr

Computed at

2022-12-15 16:16:14.042728

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: agm005095366).

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 agm005095366
data_agm005095366
_cell_length_a     8.59983
_cell_length_b     7.25907
_cell_length_c     6.75892
_cell_angle_alpha  73.38287
_cell_angle_beta   75.33335
_cell_angle_gamma  49.32775
_cell_volume       305.35496
_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
  Cs1 Cs 0.83352 0.27618 0.99955 1.00000
  Mo1 Mo 0.33333 0.27795 0.50010 1.00000
  H1 H 0.83329 0.77794 0.50019 1.00000
  Br1 Br 0.11679 0.17759 0.44674 1.00000
  Br2 Br 0.40277 0.01051 0.85355 1.00000
  Br3 Br 0.55004 0.37840 0.55293 1.00000
  Br4 Br 0.00671 0.65902 0.67170 1.00000
  Br5 Br 0.26345 0.54571 0.14665 1.00000
  Br6 Br 0.65987 0.89675 0.32851 1.00000
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