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Al(PS3)2

Alexandria ALEX

Alex-ID: agm005236592 · Space group: C2 (#5)

Basic Information

Formula
Al(PS3)2
Alex-ID
agm005236592
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
216.88
ų
Cell a
5.9289
Å
Cell b
5.9289
Å
Cell c
7.3931
Å
α angle
82.31
°
β angle
82.31
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(PS3)2
Al
1.00 · 11.1%
P
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-0.7877
eV/atom
Corrected total energy
-46.4194
eV
Raw total energy
-42.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.3392
Total magnetisation
0.0138
μB

Additional Information

Prototype ID

AB2C6_130_spg5

Decomposition

P4S7 AlPS4 P4S9

Computed at

2023-04-21 02:42:42.320434

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: agm005236592).

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 agm005236592
data_agm005236592
_cell_length_a     5.92887
_cell_length_b     5.92887
_cell_length_c     7.39308
_cell_angle_alpha  82.31242
_cell_angle_beta   82.31242
_cell_angle_gamma  119.99051
_cell_volume       216.87914
_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
  Al1 Al 0.81447 0.18553 0.00000 1.00000
  P1 P 0.42833 0.46558 0.15759 1.00000
  P2 P 0.53442 0.57167 0.84241 1.00000
  S1 S 0.43351 0.12508 0.22630 1.00000
  S2 S 0.05984 0.41482 0.22619 1.00000
  S3 S 0.58518 0.94016 0.77381 1.00000
  S4 S 0.87492 0.56649 0.77370 1.00000
  S5 S 0.72271 0.78829 0.22671 1.00000
  S6 S 0.21171 0.27729 0.77329 1.00000
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