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Cd2PCl

Alexandria ALEX

Alex-ID: agm073764375 · Space group: P1 (#1)

Basic Information

Formula
Cd2PCl
Alex-ID
agm073764375
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
421.72
ų
Cell a
7.4058
Å
Cell b
7.4870
Å
Cell c
8.5626
Å
α angle
90.49
°
β angle
91.12
°
γ angle
62.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2PCl
Cd
6.00 · 50.0%
P
3.00 · 25.0%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.5683
eV/atom
Corrected total energy
-32.3518
eV
Raw total energy
-32.3518
eV

Electronic Structure

Indirect band gap
1.4256
eV
Direct band gap
1.5158
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12504_spg1

Decomposition

Cd7(P2Cl3)2 CdP2 Cd

Computed at

2025-01-16 01:34:37

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: agm073764375).

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 agm073764375
data_agm073764375
_cell_length_a     7.40579
_cell_length_b     7.48702
_cell_length_c     8.56261
_cell_angle_alpha  90.48812
_cell_angle_beta   91.11888
_cell_angle_gamma  62.67552
_cell_volume       421.71838
_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 0.38189 0.55486 0.04030 1.00000
  Cd2 Cd 0.73598 0.63421 0.35960 1.00000
  Cd3 Cd 0.48059 0.89708 0.72795 1.00000
  Cd4 Cd 0.04854 0.22168 0.04545 1.00000
  Cd5 Cd 0.05061 0.79437 0.69786 1.00000
  Cd6 Cd 0.61290 0.21738 0.39107 1.00000
  P1 P 0.22847 0.89347 0.90774 1.00000
  P2 P 0.71719 0.38354 0.18221 1.00000
  P3 P 0.73081 0.89602 0.54057 1.00000
  Cl1 Cl 0.43072 0.57022 0.55870 1.00000
  Cl2 Cl 0.16985 0.42101 0.84317 1.00000
  Cl3 Cl 0.22848 0.36316 0.25836 1.00000
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