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Pa4As3S

Alexandria ALEX

Alex-ID: agm006016985 · Space group: P2/c (#13)

Basic Information

Formula
Pa4As3S
Alex-ID
agm006016985
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
375.19
ų
Cell a
7.0652
Å
Cell b
6.9549
Å
Cell c
8.1000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4As3S
As
6.00 · 37.5%
Pa
8.00 · 50.0%
S
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.2695
eV/atom
Corrected total energy
-132.4536
eV
Raw total energy
-131.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5883
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Pa2AsS PaAs

Computed at

2023-10-06 19:18:12.195840

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: agm006016985).

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 agm006016985
data_agm006016985
_cell_length_a     7.06520
_cell_length_b     6.95491
_cell_length_c     8.09996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.49631
_cell_volume       375.19365
_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
  As1 As 0.75000 0.00000 0.37532 1.00000
  As2 As 0.25000 0.00000 0.62468 1.00000
  As3 As 0.75000 0.50000 0.62506 1.00000
  As4 As 0.75000 0.50000 0.12491 1.00000
  As5 As 0.25000 0.50000 0.37494 1.00000
  As6 As 0.25000 0.50000 0.87509 1.00000
  Pa1 Pa 0.99386 0.24421 0.63122 1.00000
  Pa2 Pa 0.50014 0.23729 0.88116 1.00000
  Pa3 Pa 0.49386 0.24421 0.36878 1.00000
  Pa4 Pa 0.00014 0.23729 0.11884 1.00000
  Pa5 Pa 0.99986 0.76271 0.88116 1.00000
  Pa6 Pa 0.50614 0.75579 0.63122 1.00000
  Pa7 Pa 0.49986 0.76271 0.11884 1.00000
  Pa8 Pa 0.00614 0.75579 0.36878 1.00000
  S1 S 0.75000 0.00000 0.87500 1.00000
  S2 S 0.25000 0.00000 0.12500 1.00000
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