Navigation

HEAS Data Platform · Materials Science Database

K2Cr

Alexandria ALEX

Alex-ID: agm005441998 · Space group: Pnnm (#58)

Basic Information

Formula
K2Cr
Alex-ID
agm005441998
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
295.81
ų
Cell a
3.6126
Å
Cell b
8.9444
Å
Cell c
9.1546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.9057
eV/atom
Formation energy
0.9057
eV/atom
Corrected total energy
-18.2212
eV
Raw total energy
-18.2212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.0411
Total magnetisation
10.3470
μB

Additional Information

Prototype ID

AB2_2011_spg58

Decomposition

Cr K

Computed at

2023-03-21 07:40:20.160548

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: agm005441998).

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 agm005441998
data_agm005441998
_cell_length_a     3.61261
_cell_length_b     8.94438
_cell_length_c     9.15460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.80884
_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 0.19146 0.67105 1.00000
  K2 K 0.00000 0.80854 0.32895 1.00000
  K3 K 0.50000 0.69146 0.82895 1.00000
  K4 K 0.50000 0.30854 0.17105 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
Get direct link