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Cs2Cr(BrCl)2

Alexandria ALEX

Alex-ID: agm025285696 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Cr(BrCl)2
Alex-ID
agm025285696
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.57
ų
Cell a
9.2370
Å
Cell b
9.2370
Å
Cell c
9.2370
Å
α angle
145.74
°
β angle
145.74
°
γ angle
49.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cr(BrCl)2
Cs
2.00 · 28.6%
Cr
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-1.6120
eV/atom
Corrected total energy
-28.4735
eV
Raw total energy
-28.4735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
0.7676
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2_636_spg139

Decomposition

CsBr Cs3Cr2Br9 Cs3Cr2Cl9 Cr

Computed at

2025-06-22 10:16:20

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: agm025285696).

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 agm025285696
data_agm025285696
_cell_length_a     9.23699
_cell_length_b     9.23699
_cell_length_c     9.23699
_cell_angle_alpha  145.74495
_cell_angle_beta   145.74495
_cell_angle_gamma  49.22575
_cell_volume       248.57244
_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 0.35486 0.35486 0.00000 1.00000
  Cs2 Cs 0.64514 0.64514 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.14495 0.14495 0.00000 1.00000
  Cl2 Cl 0.85505 0.85505 0.00000 1.00000
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