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KHo2Cu3Se5

Alexandria ALEX

Alex-ID: agm005236309 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KHo2Cu3Se5
Alex-ID
agm005236309
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
503.76
ų
Cell a
7.5118
Å
Cell b
7.5118
Å
Cell c
16.9435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo2Cu3Se5
K
2.00 · 9.1%
Ho
4.00 · 18.2%
Cu
6.00 · 27.3%
Se
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.1041
eV/atom
Corrected total energy
-104.6739
eV
Raw total energy
-104.6739
eV

Electronic Structure

Indirect band gap
1.0722
eV
Direct band gap
1.1397
eV
DOS at Fermi level
-0.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

KHo2CuSe4 Cu3Se2 Cu

Computed at

2023-05-08 22:53:58.615104

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: agm005236309).

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 agm005236309
data_agm005236309
_cell_length_a     7.51177
_cell_length_b     7.51177
_cell_length_c     16.94354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.20350
_cell_volume       503.75574
_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 0.93884 0.06116 0.25000 1.00000
  K2 K 0.06116 0.93884 0.75000 1.00000
  Ho1 Ho 0.80825 0.19175 0.59274 1.00000
  Ho2 Ho 0.19175 0.80825 0.40726 1.00000
  Ho3 Ho 0.80825 0.19175 0.90726 1.00000
  Ho4 Ho 0.19175 0.80825 0.09274 1.00000
  Cu1 Cu 0.33892 0.66108 0.75000 1.00000
  Cu2 Cu 0.66108 0.33892 0.25000 1.00000
  Cu3 Cu 0.58524 0.41476 0.52802 1.00000
  Cu4 Cu 0.41476 0.58524 0.47198 1.00000
  Cu5 Cu 0.58524 0.41476 0.97198 1.00000
  Cu6 Cu 0.41476 0.58524 0.02802 1.00000
  Se1 Se 0.44104 0.55896 0.61905 1.00000
  Se2 Se 0.55896 0.44104 0.38095 1.00000
  Se3 Se 0.44104 0.55896 0.88095 1.00000
  Se4 Se 0.55896 0.44104 0.11905 1.00000
  Se5 Se 0.74972 0.25028 0.75000 1.00000
  Se6 Se 0.25028 0.74972 0.25000 1.00000
  Se7 Se 0.83489 0.16511 0.42757 1.00000
  Se8 Se 0.16511 0.83489 0.57243 1.00000
  Se9 Se 0.83489 0.16511 0.07243 1.00000
  Se10 Se 0.16511 0.83489 0.92757 1.00000
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