Navigation

HEAS Data Platform · Materials Science Database

P3Cl4

Alexandria ALEX

Alex-ID: agm005486452 · Space group: I4/mmm (#139)

Basic Information

Formula
P3Cl4
Alex-ID
agm005486452
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.19
ų
Cell a
14.4831
Å
Cell b
14.4831
Å
Cell c
14.4831
Å
α angle
166.35
°
β angle
166.35
°
γ angle
19.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3Cl4
P
3.00 · 42.9%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6073
eV/atom
Formation energy
-0.2637
eV/atom
Corrected total energy
-23.0912
eV
Raw total energy
-23.0912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
4.0564
Total magnetisation
0.7234
μB

Additional Information

Prototype ID

A3B4_132_spg139

Decomposition

PCl3 P

Computed at

2023-03-19 09:59:37.032210

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: agm005486452).

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 agm005486452
data_agm005486452
_cell_length_a     14.48315
_cell_length_b     14.48315
_cell_length_c     14.48315
_cell_angle_alpha  166.34948
_cell_angle_beta   166.34948
_cell_angle_gamma  19.35096
_cell_volume       169.18603
_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 0.00000 0.00000 0.00000 1.00000
  P2 P 0.75382 0.75382 0.00000 1.00000
  P3 P 0.24618 0.24618 0.00000 1.00000
  Cl1 Cl 0.82559 0.82559 0.00000 1.00000
  Cl2 Cl 0.17441 0.17441 0.00000 1.00000
  Cl3 Cl 0.55252 0.55252 0.00000 1.00000
  Cl4 Cl 0.44748 0.44748 0.00000 1.00000
Get direct link