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PCl2

Alexandria ALEX

Alex-ID: agm005464586 · Space group: Cmcm (#63)

Basic Information

Formula
PCl2
Alex-ID
agm005464586
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.49
ų
Cell a
14.1668
Å
Cell b
14.1668
Å
Cell c
3.4667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
167.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PCl2
P
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7241
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-17.5873
eV
Raw total energy
-17.5873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
1.0496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2649_spg63

Decomposition

PCl3 P

Computed at

2023-03-21 17:51:35.023995

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: agm005464586).

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 agm005464586
data_agm005464586
_cell_length_a     14.16685
_cell_length_b     14.16685
_cell_length_c     3.46666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  167.67692
_cell_volume       148.49135
_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 0.12601 0.87399 0.75000 1.00000
  P2 P 0.87399 0.12601 0.25000 1.00000
  Cl1 Cl 0.81668 0.18332 0.75000 1.00000
  Cl2 Cl 0.42927 0.57073 0.75000 1.00000
  Cl3 Cl 0.18332 0.81668 0.25000 1.00000
  Cl4 Cl 0.57073 0.42927 0.25000 1.00000
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