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CdP4Cl

Alexandria ALEX

Alex-ID: agm005508832 · Space group: P-1 (#2)

Basic Information

Formula
CdP4Cl
Alex-ID
agm005508832
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
337.63
ų
Cell a
5.7937
Å
Cell b
8.1915
Å
Cell c
7.8671
Å
α angle
113.06
°
β angle
79.42
°
γ angle
95.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdP4Cl
P
8.00 · 66.7%
Cl
2.00 · 16.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1956
eV/atom
Formation energy
-0.2053
eV/atom
Corrected total energy
-50.0979
eV
Raw total energy
-50.0979
eV

Electronic Structure

Indirect band gap
0.6272
eV
Direct band gap
0.8426
eV
DOS at Fermi level
-0.2286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2279_spg2

Decomposition

CdP2 P CdCl2

Computed at

2023-04-25 13:44:37

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: agm005508832).

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 agm005508832
data_agm005508832
_cell_length_a     5.79368
_cell_length_b     8.19146
_cell_length_c     7.86712
_cell_angle_alpha  113.05801
_cell_angle_beta   79.41857
_cell_angle_gamma  95.13520
_cell_volume       337.62917
_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
  P1 P 0.32596 0.83774 0.04565 1.00000
  P2 P 0.67404 0.16226 0.95435 1.00000
  P3 P 0.69724 0.07265 0.39181 1.00000
  P4 P 0.30276 0.92735 0.60819 1.00000
  P5 P 0.39546 0.19691 0.61091 1.00000
  P6 P 0.60454 0.80309 0.38909 1.00000
  P7 P 0.64899 0.97956 0.09324 1.00000
  P8 P 0.35101 0.02044 0.90676 1.00000
  Cl1 Cl 0.15579 0.45551 0.26770 1.00000
  Cl2 Cl 0.84421 0.54449 0.73230 1.00000
  Cd1 Cd 0.92239 0.72762 0.53109 1.00000
  Cd2 Cd 0.07761 0.27238 0.46891 1.00000
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