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KCrCl3

Alexandria ALEX

Alex-ID: agm005751676 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KCrCl3
Alex-ID
agm005751676
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
487.54
ų
Cell a
6.9771
Å
Cell b
6.9771
Å
Cell c
10.0154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCrCl3
K
4.00 · 20.0%
Cr
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-1.7283
eV/atom
Corrected total energy
-92.5143
eV
Raw total energy
-92.5143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
2.8821
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC3_6984_spg63

Decomposition

K3Cr2Cl9 Cr

Computed at

2023-07-03 07:13:49.971730

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: agm005751676).

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 agm005751676
data_agm005751676
_cell_length_a     6.97713
_cell_length_b     6.97713
_cell_length_c     10.01535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.64790
_cell_volume       487.54139
_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 0.98980 0.98979 0.25000 1.00000
  K2 K 0.01021 0.01021 0.75000 1.00000
  K3 K 0.48677 0.48677 0.25000 1.00000
  K4 K 0.51323 0.51323 0.75000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.97852 0.52269 0.25000 1.00000
  Cl2 Cl 0.02148 0.47731 0.75000 1.00000
  Cl3 Cl 0.47731 0.02148 0.75000 1.00000
  Cl4 Cl 0.52269 0.97852 0.25000 1.00000
  Cl5 Cl 0.22022 0.22022 0.47749 1.00000
  Cl6 Cl 0.77978 0.77978 0.97749 1.00000
  Cl7 Cl 0.77978 0.77978 0.52251 1.00000
  Cl8 Cl 0.22022 0.22022 0.02251 1.00000
  Cl9 Cl 0.28009 0.71991 0.00000 1.00000
  Cl10 Cl 0.71991 0.28009 0.50000 1.00000
  Cl11 Cl 0.71991 0.28009 0.00000 1.00000
  Cl12 Cl 0.28009 0.71991 0.50000 1.00000
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