Navigation

HEAS Data Platform · Materials Science Database

K2CaCd(PO4)2

Alexandria ALEX

Alex-ID: agm010595041 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2CaCd(PO4)2
Alex-ID
agm010595041
Elements
5
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
392.85
ų
Cell a
5.5162
Å
Cell b
5.5162
Å
Cell c
14.9896
Å
α angle
90.27
°
β angle
90.27
°
γ angle
59.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CaCd(PO4)2
K
4.00 · 14.3%
Ca
2.00 · 7.1%
Cd
2.00 · 7.1%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-2.6887
eV/atom
Corrected total energy
-186.5156
eV
Raw total energy
-175.2789
eV

Electronic Structure

Indirect band gap
3.4227
eV
Direct band gap
3.4723
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E8_66_spg15

Decomposition

KCa9Cd(PO4)7 KCdPO4 K3PO4

Computed at

2024-08-24 23:47:07.582396

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: agm010595041).

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 agm010595041
data_agm010595041
_cell_length_a     5.51621
_cell_length_b     5.51621
_cell_length_c     14.98957
_cell_angle_alpha  90.26655
_cell_angle_beta   90.26655
_cell_angle_gamma  59.46580
_cell_volume       392.85459
_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 0.17322 0.14802 0.38096 1.00000
  K2 K 0.85198 0.82678 0.11904 1.00000
  K3 K 0.82678 0.85198 0.61904 1.00000
  K4 K 0.14802 0.17322 0.88096 1.00000
  Ca1 Ca 0.51769 0.48231 0.25000 1.00000
  Ca2 Ca 0.48231 0.51769 0.75000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  P1 P 0.16087 0.18158 0.12709 1.00000
  P2 P 0.81842 0.83913 0.37291 1.00000
  P3 P 0.83913 0.81842 0.87291 1.00000
  P4 P 0.18158 0.16087 0.62709 1.00000
  O1 O 0.69274 0.63979 0.38429 1.00000
  O2 O 0.36021 0.30726 0.11571 1.00000
  O3 O 0.30726 0.36021 0.61571 1.00000
  O4 O 0.63979 0.69274 0.88429 1.00000
  O5 O 0.98725 0.30683 0.21293 1.00000
  O6 O 0.69317 0.01275 0.28707 1.00000
  O7 O 0.01275 0.69317 0.78707 1.00000
  O8 O 0.30683 0.98725 0.71293 1.00000
  O9 O 0.34562 0.85139 0.13240 1.00000
  O10 O 0.14861 0.65438 0.36760 1.00000
  O11 O 0.65438 0.14861 0.86760 1.00000
  O12 O 0.85139 0.34562 0.63240 1.00000
  O13 O 0.95495 0.26684 0.04688 1.00000
  O14 O 0.73316 0.04505 0.45312 1.00000
  O15 O 0.04505 0.73316 0.95312 1.00000
  O16 O 0.26684 0.95495 0.54688 1.00000
Get direct link