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K2HoCoO4

Alexandria ALEX

Alex-ID: agm004765313 · Space group: Fddd (#70)

Basic Information

Formula
K2HoCoO4
Alex-ID
agm004765313
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
398.48
ų
Cell a
5.6837
Å
Cell b
6.9066
Å
Cell c
11.4944
Å
α angle
84.16
°
β angle
75.69
°
γ angle
65.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HoCoO4
K
4.00 · 25.0%
Ho
2.00 · 12.5%
Co
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3874
eV/atom
Formation energy
-1.9568
eV/atom
Corrected total energy
-98.7872
eV
Raw total energy
-89.4209
eV

Electronic Structure

Indirect band gap
1.2819
eV
Direct band gap
1.3805
eV
DOS at Fermi level
-0.0049
Total magnetisation
7.9476
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

KCoO2 KHoO2

Computed at

2022-07-18 20:44:07.449440

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: agm004765313).

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 agm004765313
data_agm004765313
_cell_length_a     5.68369
_cell_length_b     6.90660
_cell_length_c     11.49442
_cell_angle_alpha  84.16120
_cell_angle_beta   75.68594
_cell_angle_gamma  65.70294
_cell_volume       398.47938
_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 0.19770 0.00000 0.60459 1.00000
  K2 K 0.80230 0.00000 0.39541 1.00000
  K3 K 0.55230 0.50000 0.89541 1.00000
  K4 K 0.94770 0.50000 0.10459 1.00000
  Ho1 Ho 0.75000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33619 0.81126 0.07005 1.00000
  O2 O 0.21750 0.18874 0.92995 1.00000
  O3 O 0.85255 0.81126 0.92995 1.00000
  O4 O 0.59376 0.18874 0.07005 1.00000
  O5 O 0.41381 0.68874 0.42995 1.00000
  O6 O 0.53250 0.31126 0.57005 1.00000
  O7 O 0.89745 0.68874 0.57005 1.00000
  O8 O 0.15624 0.31126 0.42995 1.00000
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