Navigation

HEAS Data Platform · Materials Science Database

Cd5(PCl2)2

Alexandria ALEX

Alex-ID: agm020077159 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Cd5(PCl2)2
Alex-ID
agm020077159
Elements
3
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
656.14
ų
Cell a
7.7217
Å
Cell b
8.0303
Å
Cell c
12.0959
Å
α angle
90.50
°
β angle
89.81
°
γ angle
61.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(PCl2)2
Cd
10.00 · 45.5%
P
4.00 · 18.2%
Cl
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.8479
eV/atom
Corrected total energy
-59.5587
eV
Raw total energy
-59.5587
eV

Electronic Structure

Indirect band gap
1.7991
eV
Direct band gap
1.8112
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1877_spg4

Decomposition

Cd7(P2Cl3)2 Cd CdCl2

Computed at

2025-01-29 07:35:46

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: agm020077159).

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 agm020077159
data_agm020077159
_cell_length_a     7.72173
_cell_length_b     8.03025
_cell_length_c     12.09588
_cell_angle_alpha  90.50220
_cell_angle_beta   89.80542
_cell_angle_gamma  61.03155
_cell_volume       656.14455
_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 0.97316 0.01682 0.80810 1.00000
  Cd2 Cd 0.02146 0.98186 0.32072 1.00000
  Cd3 Cd 0.63766 0.66440 0.79779 1.00000
  Cd4 Cd 0.98019 0.63641 0.57027 1.00000
  Cd5 Cd 0.06155 0.34887 0.00089 1.00000
  Cd6 Cd 0.45576 0.11980 0.60565 1.00000
  Cd7 Cd 0.22498 0.36711 0.29320 1.00000
  Cd8 Cd 0.56881 0.37673 0.04144 1.00000
  Cd9 Cd 0.45740 0.61409 0.50228 1.00000
  Cd10 Cd 0.57447 0.88054 0.11314 1.00000
  P1 P 0.30391 0.40631 0.48670 1.00000
  P2 P 0.62112 0.76467 0.60654 1.00000
  P3 P 0.70222 0.58984 0.99289 1.00000
  P4 P 0.37087 0.23407 0.10844 1.00000
  Cl1 Cl 0.39140 0.78267 0.28818 1.00000
  Cl2 Cl 0.89055 0.76667 0.25953 1.00000
  Cl3 Cl 0.96373 0.04753 0.02213 1.00000
  Cl4 Cl 0.61906 0.24649 0.76786 1.00000
  Cl5 Cl 0.01832 0.96240 0.53246 1.00000
  Cl6 Cl 0.16390 0.19545 0.78299 1.00000
  Cl7 Cl 0.11421 0.67229 0.78311 1.00000
  Cl8 Cl 0.88526 0.32500 0.29314 1.00000
Get direct link