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K2Cr

Alexandria ALEX

Alex-ID: agm005448583 · Space group: I4/mcm (#140)

Basic Information

Formula
K2Cr
Alex-ID
agm005448583
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
275.17
ų
Cell a
7.3349
Å
Cell b
7.3349
Å
Cell c
7.3349
Å
α angle
100.45
°
β angle
100.45
°
γ angle
129.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cr
K
4.00 · 66.7%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7712
eV/atom
Formation energy
0.7712
eV/atom
Corrected total energy
-19.0281
eV
Raw total energy
-19.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
3.1762
Total magnetisation
10.2127
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Cr K

Computed at

2023-03-21 07:36:49.000985

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: agm005448583).

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 agm005448583
data_agm005448583
_cell_length_a     7.33488
_cell_length_b     7.33488
_cell_length_c     7.33488
_cell_angle_alpha  100.45172
_cell_angle_beta   100.45172
_cell_angle_gamma  129.58233
_cell_volume       275.17143
_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 0.66534 0.83466 0.50000 1.00000
  K2 K 0.33466 0.16534 0.50000 1.00000
  K3 K 0.83466 0.33466 0.16932 1.00000
  K4 K 0.16534 0.66534 0.83068 1.00000
  Cr1 Cr 0.25000 0.25000 0.00000 1.00000
  Cr2 Cr 0.75000 0.75000 0.00000 1.00000
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