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KCaLa2CuSe5

Alexandria ALEX

Alex-ID: agm010886993 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KCaLa2CuSe5
Alex-ID
agm010886993
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
575.64
ų
Cell a
7.4522
Å
Cell b
7.4522
Å
Cell c
18.7995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaLa2CuSe5
K
2.00 · 10.0%
Ca
2.00 · 10.0%
La
4.00 · 20.0%
Cu
2.00 · 10.0%
Se
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.6661
eV/atom
Corrected total energy
-102.4652
eV
Raw total energy
-102.4652
eV

Electronic Structure

Indirect band gap
1.3054
eV
Direct band gap
1.3526
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_17_spg63

Decomposition

K(CuSe)2 La10Se19 KLaSe2 CaSe Cu

Computed at

2024-04-07 12:44:56

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: agm010886993).

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 agm010886993
data_agm010886993
_cell_length_a     7.45220
_cell_length_b     7.45220
_cell_length_c     18.79952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.53967
_cell_volume       575.63903
_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 0.02363 0.97637 0.75000 1.00000
  K2 K 0.97637 0.02363 0.25000 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  La1 La 0.22888 0.77112 0.10366 1.00000
  La2 La 0.77112 0.22888 0.89634 1.00000
  La3 La 0.77112 0.22888 0.60366 1.00000
  La4 La 0.22888 0.77112 0.39634 1.00000
  Cu1 Cu 0.30063 0.69937 0.75000 1.00000
  Cu2 Cu 0.69937 0.30063 0.25000 1.00000
  Se1 Se 0.13613 0.86387 0.54535 1.00000
  Se2 Se 0.86387 0.13613 0.45465 1.00000
  Se3 Se 0.86387 0.13613 0.04535 1.00000
  Se4 Se 0.13613 0.86387 0.95465 1.00000
  Se5 Se 0.40430 0.59570 0.64216 1.00000
  Se6 Se 0.59570 0.40430 0.35784 1.00000
  Se7 Se 0.59570 0.40430 0.14216 1.00000
  Se8 Se 0.40430 0.59570 0.85784 1.00000
  Se9 Se 0.70279 0.29721 0.75000 1.00000
  Se10 Se 0.29721 0.70279 0.25000 1.00000
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