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Pa3AsS3

Alexandria ALEX

Alex-ID: agm003548835 · Space group: R-3 (#148)

Basic Information

Formula
Pa3AsS3
Alex-ID
agm003548835
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
326.04
ų
Cell a
8.2830
Å
Cell b
8.2830
Å
Cell c
7.2789
Å
α angle
55.32
°
β angle
55.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3AsS3
Pa
6.00 · 42.9%
As
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-1.6453
eV/atom
Corrected total energy
-114.0902
eV
Raw total energy
-110.1094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1179
Total magnetisation
4.1888
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

Pa3As4 Pa2S3 Pa2AsS

Computed at

2022-04-04 10:07:04.655917

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: agm003548835).

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 agm003548835
data_agm003548835
_cell_length_a     8.28295
_cell_length_b     8.28295
_cell_length_c     7.27886
_cell_angle_alpha  55.32133
_cell_angle_beta   55.32133
_cell_angle_gamma  60.00000
_cell_volume       326.04348
_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 0.28685 0.55505 0.23241 1.00000
  Pa2 Pa 0.92569 0.28685 0.23241 1.00000
  Pa3 Pa 0.55505 0.92569 0.23241 1.00000
  Pa4 Pa 0.44495 0.07431 0.76759 1.00000
  Pa5 Pa 0.07431 0.71315 0.76759 1.00000
  Pa6 Pa 0.71315 0.44495 0.76759 1.00000
  As1 As 0.33271 0.33271 0.00187 1.00000
  As2 As 0.66729 0.66729 0.99813 1.00000
  S1 S 0.37424 0.79922 0.73298 1.00000
  S2 S 0.79922 0.09356 0.73298 1.00000
  S3 S 0.09356 0.37424 0.73298 1.00000
  S4 S 0.90644 0.62576 0.26702 1.00000
  S5 S 0.20078 0.90644 0.26702 1.00000
  S6 S 0.62576 0.20078 0.26702 1.00000
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