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KCr(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787640 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
KCr(CuSe2)2
Alex-ID
agm004787640
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
208.30
ų
Cell a
6.2076
Å
Cell b
6.5824
Å
Cell c
6.5824
Å
α angle
72.96
°
β angle
61.87
°
γ angle
61.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCr(CuSe2)2
K
1.00 · 12.5%
Cr
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.3504
eV/atom
Corrected total energy
-35.8112
eV
Raw total energy
-35.8112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.1904
Total magnetisation
1.0531
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

K(CrSe2)2 K2Se5 K(CuSe)2 CrCu3Se4

Computed at

2022-07-15 07:33:31.108010

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: agm004787640).

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 agm004787640
data_agm004787640
_cell_length_a     6.20755
_cell_length_b     6.58242
_cell_length_c     6.58242
_cell_angle_alpha  72.95879
_cell_angle_beta   61.86669
_cell_angle_gamma  61.86669
_cell_volume       208.29596
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.14732 0.35268 0.35268 1.00000
  Cu2 Cu 0.85268 0.64732 0.64732 1.00000
  Se1 Se 0.45654 0.16613 0.51709 1.00000
  Se2 Se 0.13976 0.83387 0.48291 1.00000
  Se3 Se 0.86024 0.51709 0.16613 1.00000
  Se4 Se 0.54347 0.48291 0.83387 1.00000
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