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Cs2MoI5Br

Alexandria ALEX

Alex-ID: agm005167791 · Space group: I4mm (#107)

Basic Information

Formula
Cs2MoI5Br
Alex-ID
agm005167791
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
397.16
ų
Cell a
8.2419
Å
Cell b
8.2419
Å
Cell c
8.2419
Å
α angle
90.37
°
β angle
119.79
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MoI5Br
Cs
2.00 · 22.2%
Mo
1.00 · 11.1%
I
5.00 · 55.6%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.8551
eV/atom
Corrected total energy
-29.6632
eV
Raw total energy
-29.6632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9214
Total magnetisation
1.9930
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

CsI3 Cs2MoBr6 MoI2 CsI

Computed at

2023-01-21 05:25:54.592553

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: agm005167791).

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 agm005167791
data_agm005167791
_cell_length_a     8.24192
_cell_length_b     8.24192
_cell_length_c     8.24192
_cell_angle_alpha  90.37031
_cell_angle_beta   119.78643
_cell_angle_gamma  119.78643
_cell_volume       397.15504
_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 0.50000 0.24859 0.74859 1.00000
  Cs2 Cs 0.50000 0.74859 0.24859 1.00000
  Mo1 Mo 1.00000 0.99701 0.99701 1.00000
  I1 I 0.47705 0.23679 0.23679 1.00000
  I2 I 0.52295 0.75975 0.75975 1.00000
  I3 I 0.00000 0.75974 0.23680 1.00000
  I4 I 0.00000 0.23680 0.75974 1.00000
  I5 I 1.00000 0.23638 0.23638 1.00000
  Br1 Br 0.00000 0.77639 0.77639 1.00000
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