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K2Cr

Alexandria ALEX

Alex-ID: agm005435069 · Space group: C2/m (#12)

Basic Information

Formula
K2Cr
Alex-ID
agm005435069
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.45
ų
Cell a
8.7948
Å
Cell b
8.7948
Å
Cell c
8.3305
Å
α angle
75.22
°
β angle
75.22
°
γ angle
28.06
°

Composition

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

Energy & Stability

Energy above hull
0.8217
eV/atom
Formation energy
0.8217
eV/atom
Corrected total energy
-18.7251
eV
Raw total energy
-18.7251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.0823
Total magnetisation
10.2914
μB

Additional Information

Prototype ID

AB2_2738_spg12

Decomposition

Cr K

Computed at

2023-03-21 07:43:44.013220

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: agm005435069).

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 agm005435069
data_agm005435069
_cell_length_a     8.79478
_cell_length_b     8.79478
_cell_length_c     8.33054
_cell_angle_alpha  75.21760
_cell_angle_beta   75.21760
_cell_angle_gamma  28.06250
_cell_volume       292.45417
_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 0.88310 0.88310 0.06142 1.00000
  K2 K 0.15340 0.15340 0.40664 1.00000
  K3 K 0.84660 0.84660 0.59336 1.00000
  K4 K 0.11690 0.11690 0.93858 1.00000
  Cr1 Cr 0.50408 0.50408 0.68055 1.00000
  Cr2 Cr 0.49592 0.49592 0.31945 1.00000
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