Navigation

HEAS Data Platform · Materials Science Database

KCaPO4

Alexandria ALEX

Alex-ID: agm019687489 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KCaPO4
Alex-ID
agm019687489
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
376.72
ų
Cell a
5.5750
Å
Cell b
7.1781
Å
Cell c
9.4137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaPO4
K
4.00 · 14.3%
Ca
4.00 · 14.3%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-3.0329
eV/atom
Corrected total energy
-198.3089
eV
Raw total energy
-187.0723
eV

Electronic Structure

Indirect band gap
5.1839
eV
Direct band gap
5.1839
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_32_spg62

Decomposition

KCa10(PO4)7 K3PO4

Computed at

2024-11-13 01:39:22.179218

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: agm019687489).

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 agm019687489
data_agm019687489
_cell_length_a     5.57503
_cell_length_b     7.17809
_cell_length_c     9.41365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.71643
_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 0.25000 0.15405 0.08316 1.00000
  K2 K 0.75000 0.34595 0.58316 1.00000
  K3 K 0.75000 0.84595 0.91684 1.00000
  K4 K 0.25000 0.65405 0.41684 1.00000
  Ca1 Ca 0.75000 0.99626 0.30014 1.00000
  Ca2 Ca 0.75000 0.49626 0.19986 1.00000
  Ca3 Ca 0.25000 0.50374 0.80014 1.00000
  Ca4 Ca 0.25000 0.00374 0.69986 1.00000
  P1 P 0.25000 0.72169 0.08056 1.00000
  P2 P 0.75000 0.27831 0.91944 1.00000
  P3 P 0.25000 0.22169 0.41944 1.00000
  P4 P 0.75000 0.77831 0.58056 1.00000
  O1 O 0.25000 0.00843 0.44033 1.00000
  O2 O 0.75000 0.99157 0.55967 1.00000
  O3 O 0.25000 0.50843 0.05967 1.00000
  O4 O 0.75000 0.49157 0.94033 1.00000
  O5 O 0.52020 0.21936 0.83530 1.00000
  O6 O 0.02020 0.78064 0.16470 1.00000
  O7 O 0.97980 0.71936 0.66470 1.00000
  O8 O 0.47980 0.28064 0.33530 1.00000
  O9 O 0.47980 0.78064 0.16470 1.00000
  O10 O 0.97980 0.21936 0.83530 1.00000
  O11 O 0.02020 0.28064 0.33530 1.00000
  O12 O 0.52020 0.71936 0.66470 1.00000
  O13 O 0.75000 0.68586 0.42978 1.00000
  O14 O 0.25000 0.31414 0.57022 1.00000
  O15 O 0.75000 0.18586 0.07022 1.00000
  O16 O 0.25000 0.81414 0.92978 1.00000
Get direct link