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KCr3

Alexandria ALEX

Alex-ID: agm005496314 · Space group: Pm-3n (#223)

Basic Information

Formula
KCr3
Alex-ID
agm005496314
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
120.59
ų
Cell a
4.9404
Å
Cell b
4.9404
Å
Cell c
4.9404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCr3
K
2.00 · 25.0%
Cr
6.00 · 75.0%

Energy & Stability

Energy above hull
2.0798
eV/atom
Formation energy
2.0798
eV/atom
Corrected total energy
-43.3061
eV
Raw total energy
-43.3061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5944
Total magnetisation
0.0144
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Cr K

Computed at

2023-03-19 00:07:41.291995

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: agm005496314).

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 agm005496314
data_agm005496314
_cell_length_a     4.94044
_cell_length_b     4.94044
_cell_length_c     4.94044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.58579
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.75000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.75000 0.50000 1.00000
  Cr4 Cr 0.00000 0.25000 0.50000 1.00000
  Cr5 Cr 0.50000 0.00000 0.25000 1.00000
  Cr6 Cr 0.50000 0.00000 0.75000 1.00000
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