Navigation

HEAS Data Platform · Materials Science Database

K3CaPCO7

Alexandria ALEX

Alex-ID: agm010966396 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K3CaPCO7
Alex-ID
agm010966396
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
463.45
ų
Cell a
5.6458
Å
Cell b
7.3457
Å
Cell c
11.2899
Å
α angle
81.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CaPCO7
K
6.00 · 23.1%
Ca
2.00 · 7.7%
P
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-2.6099
eV/atom
Corrected total energy
-177.1580
eV
Raw total energy
-167.3259
eV

Electronic Structure

Indirect band gap
3.8379
eV
Direct band gap
3.8379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0646
μB

Additional Information

Prototype ID

ABCD3E7_1_spg4

Decomposition

K3CaPCO7

Computed at

2024-11-01 17:09:09.386164

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: agm010966396).

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 agm010966396
data_agm010966396
_cell_length_a     5.64578
_cell_length_b     7.34565
_cell_length_c     11.28989
_cell_angle_alpha  81.81626
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.44575
_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 0.48348 0.64443 0.87758 1.00000
  K2 K 0.98348 0.35557 0.12242 1.00000
  K3 K 0.03827 0.99760 0.88003 1.00000
  K4 K 0.53827 0.00240 0.11997 1.00000
  K5 K 0.49984 0.60340 0.56657 1.00000
  K6 K 0.99984 0.39660 0.43343 1.00000
  Ca1 Ca 0.03263 0.94678 0.35882 1.00000
  Ca2 Ca 0.53263 0.05322 0.64118 1.00000
  P1 P 0.99726 0.84161 0.62569 1.00000
  P2 P 0.49726 0.15839 0.37431 1.00000
  C1 C 0.56224 0.22049 0.86019 1.00000
  C2 C 0.06224 0.77951 0.13981 1.00000
  O1 O 0.45498 0.95727 0.43957 1.00000
  O2 O 0.95498 0.04273 0.56043 1.00000
  O3 O 0.13883 0.70171 0.05123 1.00000
  O4 O 0.63883 0.29829 0.94877 1.00000
  O5 O 0.23235 0.83453 0.69812 1.00000
  O6 O 0.73235 0.16547 0.30188 1.00000
  O7 O 0.78341 0.79517 0.71112 1.00000
  O8 O 0.28341 0.20483 0.28888 1.00000
  O9 O 0.00026 0.68561 0.24207 1.00000
  O10 O 0.50026 0.31439 0.75793 1.00000
  O11 O 0.00810 0.71066 0.52847 1.00000
  O12 O 0.50810 0.28934 0.47153 1.00000
  O13 O 0.04660 0.96028 0.12908 1.00000
  O14 O 0.54660 0.03972 0.87092 1.00000
Get direct link