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KCd2PO4

Alexandria ALEX

Alex-ID: agm004872142 · Space group: Fmm2 (#42)

Basic Information

Formula
KCd2PO4
Alex-ID
agm004872142
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
139.98
ų
Cell a
5.2649
Å
Cell b
5.2649
Å
Cell c
6.1619
Å
α angle
111.71
°
β angle
111.71
°
γ angle
97.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd2PO4
K
1.00 · 12.5%
Cd
2.00 · 25.0%
P
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
-1.8284
eV/atom
Corrected total energy
-42.8192
eV
Raw total energy
-40.0101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2541
eV
DOS at Fermi level
1.0607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

KCdPO4 Cd

Computed at

2022-07-19 00:21:33.114504

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: agm004872142).

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 agm004872142
data_agm004872142
_cell_length_a     5.26493
_cell_length_b     5.26493
_cell_length_c     6.16192
_cell_angle_alpha  111.71154
_cell_angle_beta   111.71154
_cell_angle_gamma  97.70552
_cell_volume       139.97936
_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 0.03147 0.03147 0.06294 1.00000
  Cd1 Cd 0.76141 0.26141 0.52283 1.00000
  Cd2 Cd 0.26141 0.76141 0.52283 1.00000
  P1 P 0.49137 0.49137 0.98275 1.00000
  O1 O 0.58166 0.58166 0.79776 1.00000
  O2 O 0.41620 0.74066 0.15686 1.00000
  O3 O 0.74066 0.41620 0.15686 1.00000
  O4 O 0.21610 0.21610 0.79776 1.00000
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