Navigation

HEAS Data Platform · Materials Science Database

K4Cr3Cl10

Alexandria ALEX

Alex-ID: agm005586512 · Space group: I4/mmm (#139)

Basic Information

Formula
K4Cr3Cl10
Alex-ID
agm005586512
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
438.85
ų
Cell a
4.9860
Å
Cell b
4.9860
Å
Cell c
18.0016
Å
α angle
97.96
°
β angle
97.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cr3Cl10
K
4.00 · 23.5%
Cr
3.00 · 17.6%
Cl
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.7923
eV/atom
Corrected total energy
-76.2872
eV
Raw total energy
-76.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
2.8308
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

K3CrCl6 K3Cr2Cl9 Cr

Computed at

2023-06-09 01:04:58.438405

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: agm005586512).

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 agm005586512
data_agm005586512
_cell_length_a     4.98597
_cell_length_b     4.98597
_cell_length_c     18.00156
_cell_angle_alpha  97.96032
_cell_angle_beta   97.96032
_cell_angle_gamma  90.00000
_cell_volume       438.85039
_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 0.56887 0.56887 0.13774 1.00000
  K2 K 0.43113 0.43113 0.86226 1.00000
  K3 K 0.29953 0.29953 0.59907 1.00000
  K4 K 0.70047 0.70047 0.40093 1.00000
  Cr1 Cr 0.14113 0.14113 0.28225 1.00000
  Cr2 Cr 0.85887 0.85887 0.71775 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.13952 0.63952 0.27904 1.00000
  Cl2 Cl 0.07122 0.07122 0.14244 1.00000
  Cl3 Cl 0.63952 0.13952 0.27904 1.00000
  Cl4 Cl 0.86048 0.36048 0.72096 1.00000
  Cl5 Cl 0.36048 0.86048 0.72096 1.00000
  Cl6 Cl 0.92878 0.92878 0.85756 1.00000
  Cl7 Cl 0.21039 0.21039 0.42077 1.00000
  Cl8 Cl 0.78961 0.78961 0.57923 1.00000
  Cl9 Cl 0.00000 0.50000 0.00000 1.00000
  Cl10 Cl 0.50000 0.00000 0.00000 1.00000
Get direct link