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AlPCl2

Alexandria ALEX

Alex-ID: agm002788560 · Space group: I-42d (#122)

Basic Information

Formula
AlPCl2
Alex-ID
agm002788560
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
196.50
ų
Cell a
9.0813
Å
Cell b
9.0813
Å
Cell c
6.8493
Å
α angle
48.48
°
β angle
48.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPCl2
P
2.00 · 25.0%
Al
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8978
eV/atom
Formation energy
-0.5048
eV/atom
Corrected total energy
-27.3643
eV
Raw total energy
-27.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
0.0072
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

AlP P AlCl3

Computed at

2016-01-10 23:31:40

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: agm002788560).

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 agm002788560
data_agm002788560
_cell_length_a     9.08130
_cell_length_b     9.08130
_cell_length_c     6.84925
_cell_angle_alpha  48.47546
_cell_angle_beta   48.47546
_cell_angle_gamma  90.00000
_cell_volume       196.50152
_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 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.47091 0.12500 0.25000 1.00000
  Cl2 Cl 0.27909 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.52909 0.75000 1.00000
  Cl4 Cl 0.87500 0.72091 0.75000 1.00000
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