KCa2(P2O9)2

Alexandria ALEX

Alex-ID: agm005246913 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KCa2(P2O9)2

Alex-ID

agm005246913

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

399.88

Å³

Cell a

5.4879

Cell b

6.3883

Cell c

12.5632

α angle

97.98

β angle

82.98

γ angle

113.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa2(P2O9)2

1.00 · 4.0%

2.00 · 8.0%

4.00 · 16.0%

18.00 · 72.0%

Energy & Stability

Energy above hull

0.4546

eV/atom

Formation energy

-1.9789

eV/atom

Corrected total energy

-165.4663

Raw total energy

-152.8251

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0190

DOS at Fermi level

6.5222

Total magnetisation

11.0346

μB

Additional Information

Prototype ID

AB2C4D18_2_spg2

Decomposition

KCa(PO3)3 Ca(PO3)2 Ca4P6O19 KO12

Computed at

2023-05-10 17:50:29.706067

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: agm005246913).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005246913
data_agm005246913
_cell_length_a     5.48792
_cell_length_b     6.38833
_cell_length_c     12.56318
_cell_angle_alpha  97.97854
_cell_angle_beta   82.97669
_cell_angle_gamma  113.17637
_cell_volume       399.87527
_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 0.49994 0.99952 0.50151 1.00000
  Ca1 Ca 0.00756 0.27389 0.09258 1.00000
  Ca2 Ca 0.99212 0.72492 0.91036 1.00000
  P1 P 0.53745 0.24118 0.89535 1.00000
  P2 P 0.46208 0.75768 0.10770 1.00000
  P3 P 0.18857 0.43798 0.64683 1.00000
  P4 P 0.81141 0.56097 0.35611 1.00000
  O1 O 0.24550 0.13500 0.94430 1.00000
  O2 O 0.75390 0.86379 0.05864 1.00000
  O3 O 0.24058 0.22275 0.67030 1.00000
  O4 O 0.75949 0.77637 0.33281 1.00000
  O5 O 0.10302 0.56478 0.74617 1.00000
  O6 O 0.89669 0.43428 0.25667 1.00000
  O7 O 0.04680 0.98547 0.21079 1.00000
  O8 O 0.95287 0.01346 0.79224 1.00000
  O9 O 0.73589 0.32800 0.98303 1.00000
  O10 O 0.26341 0.67076 0.02012 1.00000
  O11 O 0.58259 0.44880 0.83376 1.00000
  O12 O 0.41716 0.55018 0.16933 1.00000
  O13 O 0.44266 0.61058 0.59514 1.00000
  O14 O 0.55737 0.38840 0.40784 1.00000
  O15 O 0.57869 0.04602 0.81367 1.00000
  O16 O 0.42096 0.95279 0.18944 1.00000
  O17 O 0.97041 0.31131 0.56816 1.00000
  O18 O 0.02983 0.68740 0.43469 1.00000

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