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La3PS2

Alexandria ALEX

Alex-ID: agm028528147 · Space group: C2/m (#12)

Basic Information

Formula
La3PS2
Alex-ID
agm028528147
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.98
ų
Cell a
9.3823
Å
Cell b
9.3823
Å
Cell c
8.3955
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PS2
La
6.00 · 50.0%
P
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-2.2347
eV/atom
Corrected total energy
-83.7105
eV
Raw total energy
-81.0567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
5.5426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

La3PS2

Computed at

2025-02-06 09:46:17

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: agm028528147).

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 agm028528147
data_agm028528147
_cell_length_a     9.38233
_cell_length_b     9.38233
_cell_length_c     8.39550
_cell_angle_alpha  77.09268
_cell_angle_beta   102.90732
_cell_angle_gamma  154.12157
_cell_volume       313.97743
_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 0.33323 0.66677 0.41294 1.00000
  La2 La 0.66801 0.33199 0.08047 1.00000
  La3 La 0.66677 0.33323 0.58706 1.00000
  La4 La 0.00120 0.99880 0.75084 1.00000
  La5 La 0.99880 0.00120 0.24916 1.00000
  La6 La 0.33199 0.66801 0.91953 1.00000
  P1 P 0.83431 0.16569 0.16846 1.00000
  P2 P 0.16569 0.83431 0.83154 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.83347 0.16653 0.66586 1.00000
  S4 S 0.16653 0.83347 0.33414 1.00000
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