Navigation

HEAS Data Platform · Materials Science Database

Pa3Al2S3

Alexandria ALEX

Alex-ID: agm009318878 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pa3Al2S3
Alex-ID
agm009318878
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
345.49
ų
Cell a
8.5230
Å
Cell b
8.5230
Å
Cell c
5.4918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Al2S3
Pa
6.00 · 37.5%
Al
4.00 · 25.0%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2734
eV/atom
Formation energy
-1.1729
eV/atom
Corrected total energy
-115.5057
eV
Raw total energy
-111.5250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0621
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Al PaS

Computed at

2024-07-01 12:38:50.737187

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: agm009318878).

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 agm009318878
data_agm009318878
_cell_length_a     8.52297
_cell_length_b     8.52297
_cell_length_c     5.49184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       345.48623
_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
  Pa1 Pa 0.00000 0.35769 0.25000 1.00000
  Pa2 Pa 0.64231 0.64231 0.25000 1.00000
  Pa3 Pa 0.35769 0.00000 0.25000 1.00000
  Pa4 Pa 0.00000 0.64231 0.75000 1.00000
  Pa5 Pa 0.35769 0.35769 0.75000 1.00000
  Pa6 Pa 0.64231 0.00000 0.75000 1.00000
  Al1 Al 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.50000 1.00000
  Al3 Al 0.66667 0.33333 0.00000 1.00000
  Al4 Al 0.33333 0.66667 0.50000 1.00000
  S1 S 0.00000 0.70756 0.25000 1.00000
  S2 S 0.29244 0.29244 0.25000 1.00000
  S3 S 0.70756 0.00000 0.25000 1.00000
  S4 S 0.00000 0.29244 0.75000 1.00000
  S5 S 0.70756 0.70756 0.75000 1.00000
  S6 S 0.29244 0.00000 0.75000 1.00000
Get direct link