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LaPaS3

Alexandria ALEX

Alex-ID: agm003710109 · Space group: C2/m (#12)

Basic Information

Formula
LaPaS3
Alex-ID
agm003710109
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.86
ų
Cell a
5.4178
Å
Cell b
6.9164
Å
Cell c
8.3465
Å
α angle
107.00
°
β angle
90.00
°
γ angle
113.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPaS3
La
2.00 · 20.0%
Pa
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
-2.0910
eV/atom
Corrected total energy
-74.5265
eV
Raw total energy
-70.5458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.3782
Total magnetisation
1.9395
μB

Additional Information

Prototype ID

ABC3_928_spg12

Decomposition

La2PaS5 PaS

Computed at

2022-04-18 01:42:00.600827

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: agm003710109).

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 agm003710109
data_agm003710109
_cell_length_a     5.41780
_cell_length_b     6.91636
_cell_length_c     8.34651
_cell_angle_alpha  106.99515
_cell_angle_beta   90.00000
_cell_angle_gamma  113.05818
_cell_volume       272.86305
_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
  La1 La 0.38957 0.77913 0.70015 1.00000
  La2 La 0.61043 0.22087 0.29985 1.00000
  Pa1 Pa 0.14264 0.28528 0.91744 1.00000
  Pa2 Pa 0.85736 0.71472 0.08256 1.00000
  S1 S 0.91705 0.83410 0.79835 1.00000
  S2 S 0.08295 0.16590 0.20165 1.00000
  S3 S 0.62842 0.25684 0.93626 1.00000
  S4 S 0.37158 0.74316 0.06374 1.00000
  S5 S 0.83993 0.67985 0.38975 1.00000
  S6 S 0.16007 0.32015 0.61025 1.00000
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