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K2CaSbSe4

Alexandria ALEX

Alex-ID: agm004869871 · Space group: Imma (#74)

Basic Information

Formula
K2CaSbSe4
Alex-ID
agm004869871
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
476.11
ų
Cell a
8.7602
Å
Cell b
8.7602
Å
Cell c
8.9863
Å
α angle
120.85
°
β angle
120.85
°
γ angle
89.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CaSbSe4
K
4.00 · 25.0%
Ca
2.00 · 12.5%
Sb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-1.0135
eV/atom
Corrected total energy
-60.7992
eV
Raw total energy
-60.7992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.1557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

K3SbSe4 KSbSe2 CaSe

Computed at

2022-07-14 08:48:23.580806

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: agm004869871).

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 agm004869871
data_agm004869871
_cell_length_a     8.76022
_cell_length_b     8.76022
_cell_length_c     8.98631
_cell_angle_alpha  120.85094
_cell_angle_beta   120.85102
_cell_angle_gamma  89.71487
_cell_volume       476.11451
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Ca1 Ca 0.00000 0.50000 0.00001 1.00000
  Ca2 Ca 1.00000 0.50000 0.49999 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.20766 0.75336 0.98049 1.00000
  Se2 Se 0.74663 0.29235 0.51951 1.00000
  Se3 Se 0.25336 0.70765 0.48048 1.00000
  Se4 Se 0.79236 0.24664 0.01952 1.00000
  Se5 Se 0.75842 0.74151 0.96442 1.00000
  Se6 Se 0.75849 0.74158 0.53558 1.00000
  Se7 Se 0.24151 0.25843 0.46442 1.00000
  Se8 Se 0.24157 0.25849 0.03558 1.00000
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