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La2Pa3S8

Alexandria ALEX

Alex-ID: agm005641027 · Space group: Cmmm (#65)

Basic Information

Formula
La2Pa3S8
Alex-ID
agm005641027
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
310.73
ų
Cell a
4.7707
Å
Cell b
9.5053
Å
Cell c
8.3382
Å
α angle
124.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pa3S8
La
2.00 · 15.4%
Pa
3.00 · 23.1%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-2.2032
eV/atom
Corrected total energy
-100.0120
eV
Raw total energy
-94.7043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.8460
Total magnetisation
1.9450
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pa2S3 La2PaS5

Computed at

2023-06-16 11:18:42.078895

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: agm005641027).

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 agm005641027
data_agm005641027
_cell_length_a     4.77071
_cell_length_b     9.50527
_cell_length_c     8.33818
_cell_angle_alpha  124.73401
_cell_angle_beta   89.99982
_cell_angle_gamma  90.00000
_cell_volume       310.73345
_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 0.50000 0.26669 0.53343 1.00000
  La2 La 0.50000 0.73331 0.46657 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 1.00000 0.26607 0.99996 1.00000
  Pa3 Pa 0.00000 0.73393 0.00004 1.00000
  S1 S 0.00000 0.61815 0.23641 1.00000
  S2 S 1.00000 0.38185 0.76359 1.00000
  S3 S 1.00000 0.11181 0.22367 1.00000
  S4 S 0.00000 0.88819 0.77633 1.00000
  S5 S 0.50000 0.64444 0.76697 1.00000
  S6 S 0.50000 0.12248 0.76689 1.00000
  S7 S 0.50000 0.87752 0.23311 1.00000
  S8 S 0.50000 0.35556 0.23303 1.00000
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