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BaLiTh2S5

Alexandria ALEX

Alex-ID: agm005176601 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
BaLiTh2S5
Alex-ID
agm005176601
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
425.41
ų
Cell a
7.8391
Å
Cell b
7.8391
Å
Cell c
8.8684
Å
α angle
116.23
°
β angle
116.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiTh2S5
Ba
2.00 · 11.1%
Li
2.00 · 11.1%
Th
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-2.2877
eV/atom
Corrected total energy
-119.8165
eV
Raw total energy
-113.1819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0808
eV
DOS at Fermi level
4.2948
Total magnetisation
0.8115
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ba2ThS4 BaTh2S5 Li2S ThS

Computed at

2023-01-09 15:04:56.908630

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: agm005176601).

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 agm005176601
data_agm005176601
_cell_length_a     7.83913
_cell_length_b     7.83913
_cell_length_c     8.86839
_cell_angle_alpha  116.22966
_cell_angle_beta   116.22966
_cell_angle_gamma  90.00000
_cell_volume       425.40769
_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
  Th1 Th 0.15752 0.34248 0.00000 1.00000
  Th2 Th 0.65752 0.15752 0.00000 1.00000
  Th3 Th 0.34248 0.84248 0.00000 1.00000
  Th4 Th 0.84248 0.65752 0.00000 1.00000
  S1 S 0.98066 0.48066 0.25936 1.00000
  S2 S 0.72130 0.22130 0.74064 1.00000
  S3 S 0.01934 0.51934 0.74064 1.00000
  S4 S 0.22130 0.01934 0.74064 1.00000
  S5 S 0.51934 0.72130 0.74064 1.00000
  S6 S 0.77870 0.98066 0.25936 1.00000
  S7 S 0.48066 0.27870 0.25936 1.00000
  S8 S 0.27870 0.77870 0.25936 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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