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KCdPO4

Alexandria ALEX

Alex-ID: agm018735934 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KCdPO4
Alex-ID
agm018735934
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
508.17
ų
Cell a
11.0603
Å
Cell b
5.6401
Å
Cell c
9.7885
Å
α angle
56.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdPO4
K
4.00 · 14.3%
Cd
4.00 · 14.3%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3980
eV/atom
Corrected total energy
-176.2166
eV
Raw total energy
-164.9800
eV

Electronic Structure

Indirect band gap
3.0724
eV
Direct band gap
3.0996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD4_38_spg33

Decomposition

KCdPO4

Computed at

2024-10-01 13:11:15.984352

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: agm018735934).

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 agm018735934
data_agm018735934
_cell_length_a     11.06026
_cell_length_b     5.64012
_cell_length_c     9.78854
_cell_angle_alpha  56.32798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.17395
_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 0.89927 0.27085 0.96276 1.00000
  K2 K 0.60073 0.27085 0.46276 1.00000
  K3 K 0.39927 0.72915 0.53724 1.00000
  K4 K 0.10073 0.72915 0.03724 1.00000
  Cd1 Cd 0.84483 0.73098 0.47646 1.00000
  Cd2 Cd 0.65517 0.73098 0.97646 1.00000
  Cd3 Cd 0.15517 0.26902 0.52354 1.00000
  Cd4 Cd 0.34483 0.26902 0.02354 1.00000
  P1 P 0.60892 0.01202 0.21478 1.00000
  P2 P 0.10892 0.98798 0.28522 1.00000
  P3 P 0.89108 0.01202 0.71478 1.00000
  P4 P 0.39108 0.98798 0.78522 1.00000
  O1 O 0.60816 0.78127 0.17512 1.00000
  O2 O 0.65575 0.86881 0.39572 1.00000
  O3 O 0.31125 0.73109 0.90890 1.00000
  O4 O 0.10816 0.21873 0.32488 1.00000
  O5 O 0.39184 0.21873 0.82488 1.00000
  O6 O 0.81125 0.26891 0.59110 1.00000
  O7 O 0.47770 0.11038 0.21958 1.00000
  O8 O 0.89184 0.78127 0.67512 1.00000
  O9 O 0.84425 0.86881 0.89572 1.00000
  O10 O 0.15575 0.13119 0.10428 1.00000
  O11 O 0.02230 0.11038 0.71958 1.00000
  O12 O 0.18875 0.73109 0.40890 1.00000
  O13 O 0.52230 0.88962 0.78042 1.00000
  O14 O 0.34425 0.13119 0.60428 1.00000
  O15 O 0.97770 0.88962 0.28042 1.00000
  O16 O 0.68875 0.26891 0.09110 1.00000
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