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KCoP3HO10

Alexandria ALEX

Alex-ID: agm006335251 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KCoP3HO10
Alex-ID
agm006335251
Elements
5
Sites
32
Space group
P1 (#1)
Crystal system
triclinic
Volume
435.61
ų
Cell a
7.4192
Å
Cell b
7.4546
Å
Cell c
8.9627
Å
α angle
73.84
°
β angle
73.21
°
γ angle
69.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoP3HO10
K
2.00 · 6.3%
Co
2.00 · 6.3%
P
6.00 · 18.8%
H
2.00 · 6.3%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-2.3320
eV/atom
Corrected total energy
-229.1784
eV
Raw total energy
-211.3846
eV

Electronic Structure

Indirect band gap
0.7207
eV
Direct band gap
0.7311
eV
DOS at Fermi level
-0.2531
Total magnetisation
2.0913
μB

Additional Information

Prototype ID

ABCD3E10_8_spg5

Decomposition

KCoP4(H2O7)2 KO12 KCo(PO3)3 KP(HO2)2 KCo2P2HO8

Computed at

2025-03-11 10:13:01

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: agm006335251).

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 agm006335251
data_agm006335251
_cell_length_a     7.41917
_cell_length_b     7.45460
_cell_length_c     8.96270
_cell_angle_alpha  73.84045
_cell_angle_beta   73.21481
_cell_angle_gamma  69.43998
_cell_volume       435.61377
_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 0.62694 0.89858 0.77589 1.00000
  K2 K 0.10187 0.36743 0.22956 1.00000
  Co1 Co 0.20117 0.79780 0.50041 1.00000
  Co2 Co 0.70914 0.29213 0.99871 1.00000
  P1 P 0.06680 0.46826 0.77685 1.00000
  P2 P 0.52817 0.93498 0.21952 1.00000
  P3 P 0.06962 0.07837 0.76084 1.00000
  P4 P 0.91682 0.93769 0.24136 1.00000
  P5 P 0.46313 0.48509 0.72444 1.00000
  P6 P 0.52174 0.53788 0.27225 1.00000
  H1 H 0.63264 0.36401 0.50709 1.00000
  H2 H 0.12300 0.85649 0.01843 1.00000
  O1 O 0.21251 0.95267 0.86742 1.00000
  O2 O 0.05075 0.78988 0.13144 1.00000
  O3 O 0.07943 0.01426 0.61120 1.00000
  O4 O 0.98205 0.91438 0.39175 1.00000
  O5 O 0.85040 0.12665 0.84969 1.00000
  O6 O 0.87707 0.14906 0.14981 1.00000
  O7 O 0.11550 0.29102 0.69000 1.00000
  O8 O 0.70890 0.88535 0.30414 1.00000
  O9 O 0.90687 0.46323 0.92412 1.00000
  O10 O 0.53204 0.09652 0.07595 1.00000
  O11 O 0.02962 0.65714 0.65439 1.00000
  O12 O 0.33995 0.97065 0.34638 1.00000
  O13 O 0.26396 0.43352 0.83547 1.00000
  O14 O 0.56433 0.74068 0.15835 1.00000
  O15 O 0.40876 0.68703 0.61690 1.00000
  O16 O 0.31562 0.59204 0.38030 1.00000
  O17 O 0.57257 0.49190 0.84100 1.00000
  O18 O 0.51028 0.43001 0.15465 1.00000
  O19 O 0.56689 0.31407 0.63430 1.00000
  O20 O 0.69243 0.44026 0.35739 1.00000
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