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CsMoBr5

Alexandria ALEX

Alex-ID: agm005753162 · Space group: C2/c (#15)

Basic Information

Formula
CsMoBr5
Alex-ID
agm005753162
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
567.64
ų
Cell a
8.3094
Å
Cell b
8.3094
Å
Cell c
10.9558
Å
α angle
84.95
°
β angle
117.52
°
γ angle
120.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMoBr5
Cs
2.00 · 14.3%
Mo
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.8346
eV/atom
Corrected total energy
-51.7884
eV
Raw total energy
-51.7884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
12.4330
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

MoBr4 Cs2MoBr6

Computed at

2023-07-13 21:06:07.228870

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: agm005753162).

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 agm005753162
data_agm005753162
_cell_length_a     8.30943
_cell_length_b     8.30943
_cell_length_c     10.95577
_cell_angle_alpha  84.94959
_cell_angle_beta   117.51899
_cell_angle_gamma  120.45604
_cell_volume       567.63531
_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 0.75901 0.50901 0.25000 1.00000
  Cs2 Cs 0.24099 0.49099 0.75000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.75363 0.92517 0.09940 1.00000
  Br2 Br 0.19033 0.91478 0.53832 1.00000
  Br3 Br 0.67422 0.34576 0.59940 1.00000
  Br4 Br 0.32678 0.07678 0.25000 1.00000
  Br5 Br 0.87646 0.65201 0.96168 1.00000
  Br6 Br 0.12354 0.34799 0.03832 1.00000
  Br7 Br 0.67322 0.92322 0.75000 1.00000
  Br8 Br 0.32578 0.65424 0.40060 1.00000
  Br9 Br 0.80967 0.08522 0.46168 1.00000
  Br10 Br 0.24637 0.07483 0.90060 1.00000
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