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K2Ca(PO3)4

Alexandria ALEX

Alex-ID: agm020101422 · Space group: I-4 (#82)

Basic Information

Formula
K2Ca(PO3)4
Alex-ID
agm020101422
Elements
4
Sites
19
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
283.57
ų
Cell a
7.3197
Å
Cell b
7.3197
Å
Cell c
7.3197
Å
α angle
118.42
°
β angle
118.42
°
γ angle
92.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ca(PO3)4
K
2.00 · 10.5%
Ca
1.00 · 5.3%
P
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-2.8323
eV/atom
Corrected total energy
-139.1580
eV
Raw total energy
-130.7305
eV

Electronic Structure

Indirect band gap
5.6299
eV
Direct band gap
5.7140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D12_12_spg5

Decomposition

KCa(PO3)3 KPO3

Computed at

2024-12-28 11:08:56

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: agm020101422).

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 agm020101422
data_agm020101422
_cell_length_a     7.31972
_cell_length_b     7.31972
_cell_length_c     7.31972
_cell_angle_alpha  118.42177
_cell_angle_beta   118.42177
_cell_angle_gamma  92.75602
_cell_volume       283.57206
_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 0.67484 0.67484 0.00000 1.00000
  K2 K 0.32516 0.32516 0.00000 1.00000
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  P1 P 0.75669 0.13531 0.95666 1.00000
  P2 P 0.17865 0.80003 0.04334 1.00000
  P3 P 0.19997 0.24331 0.37862 1.00000
  P4 P 0.86469 0.82135 0.62138 1.00000
  O1 O 0.02554 0.26408 0.14986 1.00000
  O2 O 0.11422 0.87567 0.85014 1.00000
  O3 O 0.12433 0.97446 0.23854 1.00000
  O4 O 0.73592 0.88578 0.76146 1.00000
  O5 O 0.66463 0.24448 0.82230 1.00000
  O6 O 0.42218 0.84232 0.17770 1.00000
  O7 O 0.15768 0.33537 0.57986 1.00000
  O8 O 0.75552 0.57782 0.42014 1.00000
  O9 O 0.66473 0.10201 0.08819 1.00000
  O10 O 0.01382 0.57653 0.91181 1.00000
  O11 O 0.42347 0.33527 0.43729 1.00000
  O12 O 0.89799 0.98618 0.56271 1.00000
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