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K5HoO4

Alexandria ALEX

Alex-ID: agm015961999 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
K5HoO4
Alex-ID
agm015961999
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
456.15
ų
Cell a
6.3165
Å
Cell b
8.3116
Å
Cell c
8.6884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5HoO4
K
10.00 · 50.0%
Ho
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0126
eV/atom
Corrected total energy
-100.0965
eV
Raw total energy
-94.4782
eV

Electronic Structure

Indirect band gap
2.0656
eV
Direct band gap
2.0725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3887
μB

Additional Information

Prototype ID

AB4C5_368_spg59

Decomposition

K5HoO4

Computed at

2025-03-01 17:51:49

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: agm015961999).

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 agm015961999
data_agm015961999
_cell_length_a     6.31653
_cell_length_b     8.31158
_cell_length_c     8.68844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.14642
_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 0.75792 0.26299 0.31052 1.00000
  K2 K 0.75792 0.73701 0.31052 1.00000
  K3 K 0.31522 0.00000 0.50000 1.00000
  K4 K 0.75792 0.26299 0.68948 1.00000
  K5 K 0.75792 0.73701 0.68948 1.00000
  K6 K 0.24208 0.23701 0.81052 1.00000
  K7 K 0.24208 0.76299 0.81052 1.00000
  K8 K 0.68478 0.50000 0.00000 1.00000
  K9 K 0.24208 0.76299 0.18948 1.00000
  K10 K 0.24208 0.23701 0.18948 1.00000
  Ho1 Ho 0.28430 0.50000 0.50000 1.00000
  Ho2 Ho 0.71570 0.00000 0.00000 1.00000
  O1 O 0.46892 0.50000 0.28928 1.00000
  O2 O 0.10254 0.28006 0.50000 1.00000
  O3 O 0.10254 0.71994 0.50000 1.00000
  O4 O 0.46892 0.50000 0.71072 1.00000
  O5 O 0.53108 0.00000 0.78928 1.00000
  O6 O 0.89746 0.21994 0.00000 1.00000
  O7 O 0.89746 0.78006 0.00000 1.00000
  O8 O 0.53108 0.00000 0.21072 1.00000
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