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Cs5(MoBr6)2

Alexandria ALEX

Alex-ID: agm005672032 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(MoBr6)2
Alex-ID
agm005672032
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
893.81
ų
Cell a
7.9297
Å
Cell b
10.6676
Å
Cell c
11.8512
Å
α angle
104.99
°
β angle
90.00
°
γ angle
111.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(MoBr6)2
Cs
5.00 · 26.3%
Mo
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-1.1173
eV/atom
Corrected total energy
-67.2477
eV
Raw total energy
-67.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
14.8400
Total magnetisation
6.0058
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Cs2MoBr6 CsMo3Br7 CsBr

Computed at

2023-06-23 02:56:38.471115

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: agm005672032).

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 agm005672032
data_agm005672032
_cell_length_a     7.92973
_cell_length_b     10.66756
_cell_length_c     11.85115
_cell_angle_alpha  104.99361
_cell_angle_beta   90.00000
_cell_angle_gamma  111.81895
_cell_volume       893.81462
_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 0.30843 0.61687 0.63115 1.00000
  Cs2 Cs 0.30291 0.60583 0.15796 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.69709 0.39417 0.84204 1.00000
  Cs5 Cs 0.69157 0.38313 0.36885 1.00000
  Mo1 Mo 0.75092 0.00000 0.00000 1.00000
  Mo2 Mo 0.24908 0.00000 0.00000 1.00000
  Br1 Br 0.99647 0.99294 0.14634 1.00000
  Br2 Br 0.11790 0.73144 0.92958 1.00000
  Br3 Br 0.61354 0.73144 0.92958 1.00000
  Br4 Br 0.09526 0.69325 0.40691 1.00000
  Br5 Br 0.59799 0.69325 0.40691 1.00000
  Br6 Br 0.50284 0.00568 0.85196 1.00000
  Br7 Br 0.49716 0.99432 0.14804 1.00000
  Br8 Br 0.90474 0.30675 0.59309 1.00000
  Br9 Br 0.40201 0.30675 0.59309 1.00000
  Br10 Br 0.88210 0.26856 0.07042 1.00000
  Br11 Br 0.38646 0.26856 0.07042 1.00000
  Br12 Br 0.00353 0.00706 0.85366 1.00000
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