Navigation

HEAS Data Platform · Materials Science Database

KHoBP2HO9

Alexandria ALEX

Alex-ID: agm006345839 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KHoBP2HO9
Alex-ID
agm006345839
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
400.34
ų
Cell a
5.4900
Å
Cell b
8.5821
Å
Cell c
8.6668
Å
α angle
89.18
°
β angle
86.80
°
γ angle
79.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHoBP2HO9
K
2.00 · 6.7%
Ho
2.00 · 6.7%
B
2.00 · 6.7%
P
4.00 · 13.3%
H
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-2.9254
eV/atom
Corrected total energy
-229.8450
eV
Raw total energy
-217.2038
eV

Electronic Structure

Indirect band gap
5.5011
eV
Direct band gap
5.5538
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2F9_0_spg2

Decomposition

BPO4 KHoP2O7 KP(HO2)2 HoPO4 KB5O8

Computed at

2025-01-04 09:12:44

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: agm006345839).

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 agm006345839
data_agm006345839
_cell_length_a     5.48997
_cell_length_b     8.58208
_cell_length_c     8.66682
_cell_angle_alpha  89.18013
_cell_angle_beta   86.80254
_cell_angle_gamma  79.09750
_cell_volume       400.34275
_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 0.70700 0.12639 0.32739 1.00000
  K2 K 0.29300 0.87361 0.67261 1.00000
  Ho1 Ho 0.29371 0.79118 0.19349 1.00000
  Ho2 Ho 0.70629 0.20882 0.80651 1.00000
  B1 B 0.10244 0.43476 0.27594 1.00000
  B2 B 0.89756 0.56524 0.72406 1.00000
  P1 P 0.20238 0.19578 0.06560 1.00000
  P2 P 0.79762 0.80422 0.93440 1.00000
  P3 P 0.18355 0.30056 0.57235 1.00000
  P4 P 0.81645 0.69944 0.42765 1.00000
  H1 H 0.37251 0.45376 0.11617 1.00000
  H2 H 0.62749 0.54624 0.88383 1.00000
  O1 O 0.43459 0.26629 0.01215 1.00000
  O2 O 0.57566 0.79787 0.37089 1.00000
  O3 O 0.27363 0.52605 0.19426 1.00000
  O4 O 0.72637 0.47395 0.80574 1.00000
  O5 O 0.42434 0.20213 0.62911 1.00000
  O6 O 0.56541 0.73371 0.98785 1.00000
  O7 O 0.96547 0.21179 0.59093 1.00000
  O8 O 0.03453 0.78821 0.40907 1.00000
  O9 O 0.97899 0.67484 0.83199 1.00000
  O10 O 0.02101 0.32516 0.16801 1.00000
  O11 O 0.94333 0.84092 0.06963 1.00000
  O12 O 0.05667 0.15908 0.93037 1.00000
  O13 O 0.87666 0.53753 0.33883 1.00000
  O14 O 0.12334 0.46247 0.66117 1.00000
  O15 O 0.71750 0.95076 0.83087 1.00000
  O16 O 0.28250 0.04924 0.16913 1.00000
  O17 O 0.75551 0.66209 0.60127 1.00000
  O18 O 0.24449 0.33791 0.39873 1.00000
Get direct link