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K2CrBr3Cl

Alexandria ALEX

Alex-ID: agm050950122 · Space group: Immm (#71)

Basic Information

Formula
K2CrBr3Cl
Alex-ID
agm050950122
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
218.40
ų
Cell a
8.9980
Å
Cell b
8.9980
Å
Cell c
8.9980
Å
α angle
147.70
°
β angle
145.72
°
γ angle
47.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrBr3Cl
K
2.00 · 28.6%
Cr
1.00 · 14.3%
Br
3.00 · 42.9%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.4255
eV/atom
Corrected total energy
-28.0784
eV
Raw total energy
-28.0784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0987
eV
DOS at Fermi level
0.7880
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D3_148_spg71

Decomposition

K3Cr2Cl9 K3Cr2Br9 KBr Cr

Computed at

2025-06-22 10:21:24

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: agm050950122).

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 agm050950122
data_agm050950122
_cell_length_a     8.99796
_cell_length_b     8.99796
_cell_length_c     8.99796
_cell_angle_alpha  147.69573
_cell_angle_beta   145.72095
_cell_angle_gamma  47.81502
_cell_volume       218.40025
_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
  K1 K 0.13814 0.13814 0.00000 1.00000
  K2 K 0.86186 0.86186 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.50000 1.00000
  Br2 Br 0.65946 0.65946 0.00000 1.00000
  Br3 Br 0.34054 0.34054 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
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