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Cd3PO6

Alexandria ALEX

Alex-ID: agm005960478 · Space group: C2/m (#12)

Basic Information

Formula
Cd3PO6
Alex-ID
agm005960478
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.02
ų
Cell a
5.4927
Å
Cell b
5.5398
Å
Cell c
5.4680
Å
α angle
120.91
°
β angle
120.06
°
γ angle
60.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3PO6
Cd
3.00 · 30.0%
P
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2622
eV/atom
Formation energy
-1.6226
eV/atom
Corrected total energy
-54.1562
eV
Raw total energy
-49.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
5.3023
Total magnetisation
1.0017
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

Cd3(PO4)2 CdO4 CdO

Computed at

2023-09-19 14:03:28

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: agm005960478).

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 agm005960478
data_agm005960478
_cell_length_a     5.49272
_cell_length_b     5.53979
_cell_length_c     5.46802
_cell_angle_alpha  120.90913
_cell_angle_beta   120.06218
_cell_angle_gamma  60.29213
_cell_volume       117.01913
_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
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.75056 0.77437 0.27471 1.00000
  Cd3 Cd 0.24943 0.22564 0.72529 1.00000
  P1 P 1.00000 0.00000 1.00000 1.00000
  O1 O 0.84612 0.13748 0.27347 1.00000
  O2 O 0.79959 0.32782 0.92548 1.00000
  O3 O 0.70959 0.86369 0.72728 1.00000
  O4 O 0.20040 0.67219 0.07452 1.00000
  O5 O 0.29040 0.13631 0.27270 1.00000
  O6 O 0.15387 0.86253 0.72652 1.00000
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