Navigation

HEAS Data Platform · Materials Science Database

K2Al(CrSe3)2

Alexandria ALEX

Alex-ID: agm004585296 · Space group: C2/m (#12)

Basic Information

Formula
K2Al(CrSe3)2
Alex-ID
agm004585296
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.59
ų
Cell a
6.3963
Å
Cell b
6.3963
Å
Cell c
8.1654
Å
α angle
97.51
°
β angle
97.51
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Al(CrSe3)2
K
2.00 · 18.2%
Al
1.00 · 9.1%
Cr
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.8064
eV/atom
Corrected total energy
-55.0110
eV
Raw total energy
-55.0110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
6.9316
Total magnetisation
5.2923
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K(CrSe2)2 KAlSe2

Computed at

2022-06-23 04:49:55.014303

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: agm004585296).

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 agm004585296
data_agm004585296
_cell_length_a     6.39631
_cell_length_b     6.39631
_cell_length_c     8.16539
_cell_angle_alpha  97.50622
_cell_angle_beta   97.50622
_cell_angle_gamma  120.21363
_cell_volume       278.59404
_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 0.83408 0.16592 0.00000 1.00000
  K2 K 0.16592 0.83408 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.33198 0.66802 0.50000 1.00000
  Cr2 Cr 0.66802 0.33198 0.50000 1.00000
  Se1 Se 0.72194 0.72194 0.67863 1.00000
  Se2 Se 0.06227 0.39780 0.68010 1.00000
  Se3 Se 0.27806 0.27806 0.32137 1.00000
  Se4 Se 0.39780 0.06227 0.68010 1.00000
  Se5 Se 0.93773 0.60220 0.31990 1.00000
  Se6 Se 0.60220 0.93773 0.31990 1.00000
Get direct link