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CdP

Alexandria ALEX

Alex-ID: agm005459534 · Space group: Cm (#8)

Basic Information

Formula
CdP
Alex-ID
agm005459534
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
146.81
ų
Cell a
7.7488
Å
Cell b
7.7488
Å
Cell c
5.9882
Å
α angle
73.38
°
β angle
73.38
°
γ angle
25.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdP
Cd
3.00 · 50.0%
P
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
0.1568
eV/atom
Corrected total energy
-18.0594
eV
Raw total energy
-18.0594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3332_spg8

Decomposition

CdP2 Cd

Computed at

2023-03-21 18:19:08.155924

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: agm005459534).

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 agm005459534
data_agm005459534
_cell_length_a     7.74877
_cell_length_b     7.74877
_cell_length_c     5.98818
_cell_angle_alpha  73.38497
_cell_angle_beta   73.38497
_cell_angle_gamma  25.28219
_cell_volume       146.81475
_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 0.14737 0.14737 0.20470 1.00000
  Cd2 Cd 0.38260 0.38260 0.10038 1.00000
  Cd3 Cd 0.32101 0.32101 0.58254 1.00000
  P1 P 0.54138 0.54138 0.76583 1.00000
  P2 P 0.00765 0.00765 0.56105 1.00000
  P3 P 0.76665 0.76665 0.95217 1.00000
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