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Cr(PCl)2

Alexandria ALEX

Alex-ID: agm005505698 · Space group: P2_1 (#4)

Basic Information

Formula
Cr(PCl)2
Alex-ID
agm005505698
Elements
3
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
284.73
ų
Cell a
5.3345
Å
Cell b
7.9095
Å
Cell c
6.7535
Å
α angle
87.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(PCl)2
Cr
2.00 · 20.0%
P
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3409
eV/atom
Formation energy
-0.5901
eV/atom
Corrected total energy
-51.8028
eV
Raw total energy
-51.8028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.4360
Total magnetisation
5.9875
μB

Additional Information

Prototype ID

AB2C2_2191_spg4

Decomposition

CrP4 P CrCl3

Computed at

2023-03-20 13:35:15.041101

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: agm005505698).

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 agm005505698
data_agm005505698
_cell_length_a     5.33455
_cell_length_b     7.90950
_cell_length_c     6.75351
_cell_angle_alpha  87.71823
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.72902
_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
  Cr1 Cr 0.98137 0.32578 0.58262 1.00000
  Cr2 Cr 0.48137 0.67422 0.41738 1.00000
  P1 P 0.83790 0.10042 0.39099 1.00000
  P2 P 0.33790 0.89958 0.60901 1.00000
  P3 P 0.23805 0.11343 0.41318 1.00000
  P4 P 0.73805 0.88657 0.58682 1.00000
  Cl1 Cl 0.02081 0.21830 0.88562 1.00000
  Cl2 Cl 0.52081 0.78170 0.11438 1.00000
  Cl3 Cl 0.09295 0.53116 0.33929 1.00000
  Cl4 Cl 0.59295 0.46884 0.66071 1.00000
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