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KHo2CuO4

Alexandria ALEX

Alex-ID: agm004775367 · Space group: Cmcm (#63)

Basic Information

Formula
KHo2CuO4
Alex-ID
agm004775367
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.91
ų
Cell a
3.4423
Å
Cell b
6.0478
Å
Cell c
11.7706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo2CuO4
K
2.00 · 12.5%
Ho
4.00 · 25.0%
Cu
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-2.8370
eV/atom
Corrected total energy
-113.8957
eV
Raw total energy
-108.2774
eV

Electronic Structure

Indirect band gap
1.5683
eV
Direct band gap
1.6094
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_514_spg63

Decomposition

KCuO Ho2O3

Computed at

2022-07-18 21:19:03.867325

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: agm004775367).

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 agm004775367
data_agm004775367
_cell_length_a     3.44230
_cell_length_b     6.04785
_cell_length_c     11.77061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.53428
_cell_volume       234.91359
_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 0.09941 0.19882 0.75000 1.00000
  K2 K 0.90059 0.80118 0.25000 1.00000
  Ho1 Ho 0.36730 0.73461 0.56065 1.00000
  Ho2 Ho 0.63270 0.26539 0.06065 1.00000
  Ho3 Ho 0.63270 0.26539 0.43935 1.00000
  Ho4 Ho 0.36730 0.73461 0.93935 1.00000
  Cu1 Cu 0.82375 0.64750 0.75000 1.00000
  Cu2 Cu 0.17625 0.35250 0.25000 1.00000
  O1 O 0.25491 0.50983 0.09691 1.00000
  O2 O 0.74509 0.49017 0.59691 1.00000
  O3 O 0.74509 0.49017 0.90309 1.00000
  O4 O 0.25491 0.50983 0.40309 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.42298 0.84596 0.75000 1.00000
  O8 O 0.57702 0.15404 0.25000 1.00000
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