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BaLiPa2S5

Alexandria ALEX

Alex-ID: agm005176602 · Space group: I4/mcm (#140)

Basic Information

Formula
BaLiPa2S5
Alex-ID
agm005176602
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
404.48
ų
Cell a
7.6139
Å
Cell b
7.6139
Å
Cell c
8.8129
Å
α angle
115.59
°
β angle
115.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiPa2S5
Ba
2.00 · 11.1%
Li
2.00 · 11.1%
Pa
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-2.0843
eV/atom
Corrected total energy
-124.4604
eV
Raw total energy
-117.8258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
15.8952
Total magnetisation
5.8778
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Pa2S3 Ba5(PaS4)3 Li2S

Computed at

2023-01-09 15:07:09.909094

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: agm005176602).

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 agm005176602
data_agm005176602
_cell_length_a     7.61392
_cell_length_b     7.61392
_cell_length_c     8.81290
_cell_angle_alpha  115.59300
_cell_angle_beta   115.59300
_cell_angle_gamma  90.00000
_cell_volume       404.48095
_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
  Ba1 Ba 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.15756 0.34244 0.00000 1.00000
  Pa2 Pa 0.65756 0.15756 0.00000 1.00000
  Pa3 Pa 0.34244 0.84244 1.00000 1.00000
  Pa4 Pa 0.84244 0.65756 0.00000 1.00000
  S1 S 0.97842 0.47842 0.25761 1.00000
  S2 S 0.72081 0.22081 0.74239 1.00000
  S3 S 0.02158 0.52158 0.74239 1.00000
  S4 S 0.22081 0.02158 0.74239 1.00000
  S5 S 0.52158 0.72081 0.74239 1.00000
  S6 S 0.77919 0.97842 0.25761 1.00000
  S7 S 0.47842 0.27919 0.25761 1.00000
  S8 S 0.27919 0.77919 0.25761 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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