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K2Ca(PO3)2

Alexandria ALEX

Alex-ID: agm033193315 · Space group: P-3m1 (#164)

Basic Information

Formula
K2Ca(PO3)2
Alex-ID
agm033193315
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
214.50
ų
Cell a
5.9238
Å
Cell b
5.9238
Å
Cell c
7.0581
Å
α angle
90.63
°
β angle
90.63
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ca(PO3)2
K
2.00 · 18.2%
Ca
1.00 · 9.1%
P
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2887
eV/atom
Formation energy
-2.5451
eV/atom
Corrected total energy
-72.7720
eV
Raw total energy
-68.5582
eV

Electronic Structure

Indirect band gap
0.2035
eV
Direct band gap
0.2035
eV
DOS at Fermi level
0.0863
Total magnetisation
2.0013
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

K2Ca(PO3)2

Computed at

2024-10-31 16:54:13.149824

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: agm033193315).

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 agm033193315
data_agm033193315
_cell_length_a     5.92377
_cell_length_b     5.92377
_cell_length_c     7.05813
_cell_angle_alpha  90.63275
_cell_angle_beta   90.63275
_cell_angle_gamma  60.01086
_cell_volume       214.50109
_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 0.83437 0.83437 0.23982 1.00000
  K2 K 0.16563 0.16563 0.76018 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  P1 P 0.83204 0.83204 0.75306 1.00000
  P2 P 0.16796 0.16796 0.24694 1.00000
  O1 O 0.68836 0.68836 0.81591 1.00000
  O2 O 0.87700 0.31172 0.18919 1.00000
  O3 O 0.68828 0.12300 0.81081 1.00000
  O4 O 0.12300 0.68828 0.81081 1.00000
  O5 O 0.31172 0.87700 0.18919 1.00000
  O6 O 0.31164 0.31164 0.18409 1.00000
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