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PaS3

Alexandria ALEX

Alex-ID: agm003296540 · Space group: Cmcm (#63)

Basic Information

Formula
PaS3
Alex-ID
agm003296540
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
161.42
ų
Cell a
4.0226
Å
Cell b
5.1154
Å
Cell c
8.5320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaS3
Pa
2.00 · 25.0%
S
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-1.6726
eV/atom
Corrected total energy
-57.1428
eV
Raw total energy
-53.1620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
7.1518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_24_spg63

Decomposition

PaS4 Pa2S5

Computed at

2022-01-17 10:26:13.129229

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: agm003296540).

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 agm003296540
data_agm003296540
_cell_length_a     4.02258
_cell_length_b     5.11536
_cell_length_c     8.53200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.15288
_cell_volume       161.42248
_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 0.71856 0.43712 0.75000 1.00000
  Pa2 Pa 0.28144 0.56288 0.25000 1.00000
  S1 S 0.41302 0.82605 0.75000 1.00000
  S2 S 0.58698 0.17395 0.25000 1.00000
  S3 S 0.12459 0.24919 0.95739 1.00000
  S4 S 0.87541 0.75081 0.04261 1.00000
  S5 S 0.87541 0.75081 0.45739 1.00000
  S6 S 0.12459 0.24919 0.54261 1.00000
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