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Cd2PCl

Alexandria ALEX

Alex-ID: agm077285387 · Space group: P6_122 (#178)

Alexandria Database API

Basic Information

Formula
Cd2PCl
Alex-ID
agm077285387
Elements
3
Sites
24
Space group
P6_122 (#178)
Crystal system
hexagonal
Volume
849.96
ų
Cell a
7.7898
Å
Cell b
7.7898
Å
Cell c
16.1738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2PCl
Cd
12.00 · 50.0%
P
6.00 · 25.0%
Cl
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.5577
eV/atom
Corrected total energy
-64.4488
eV
Raw total energy
-64.4488
eV

Electronic Structure

Indirect band gap
1.6440
eV
Direct band gap
1.6440
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12437_spg178

Decomposition

Cd7(P2Cl3)2 CdP2 Cd

Computed at

2025-01-16 01:09:19

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: agm077285387).

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 agm077285387
data_agm077285387
_cell_length_a     7.78983
_cell_length_b     7.78983
_cell_length_c     16.17383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       849.96252
_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 0.51055 0.62438 0.30220 1.00000
  Cd2 Cd 0.37562 0.88616 0.63553 1.00000
  Cd3 Cd 0.11384 0.48945 0.96886 1.00000
  Cd4 Cd 0.48945 0.37562 0.80220 1.00000
  Cd5 Cd 0.62438 0.11384 0.13553 1.00000
  Cd6 Cd 0.88616 0.51055 0.46886 1.00000
  Cd7 Cd 0.62438 0.51055 0.03114 1.00000
  Cd8 Cd 0.88616 0.37562 0.69780 1.00000
  Cd9 Cd 0.48945 0.11384 0.36447 1.00000
  Cd10 Cd 0.37562 0.48945 0.53114 1.00000
  Cd11 Cd 0.11384 0.62438 0.19780 1.00000
  Cd12 Cd 0.51055 0.88616 0.86447 1.00000
  P1 P 0.44222 0.88443 0.25000 1.00000
  P2 P 0.11557 0.55778 0.58333 1.00000
  P3 P 0.44222 0.55778 0.91667 1.00000
  P4 P 0.55778 0.11557 0.75000 1.00000
  P5 P 0.88443 0.44222 0.08333 1.00000
  P6 P 0.55778 0.44222 0.41667 1.00000
  Cl1 Cl 0.39384 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.39384 0.33333 1.00000
  Cl3 Cl 0.60616 0.60616 0.66667 1.00000
  Cl4 Cl 0.60616 0.00000 0.50000 1.00000
  Cl5 Cl 0.00000 0.60616 0.83333 1.00000
  Cl6 Cl 0.39384 0.39384 0.16667 1.00000
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