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BaS5

Alexandria ALEX

Alex-ID: agm008255306 · Space group: P1 (#1)

Basic Information

Formula
BaS5
Alex-ID
agm008255306
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.91
ų
Cell a
5.9156
Å
Cell b
5.4500
Å
Cell c
6.6209
Å
α angle
109.41
°
β angle
91.38
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaS5
Ba
1.00 · 16.7%
S
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-1.1619
eV/atom
Corrected total energy
-29.5315
eV
Raw total energy
-26.2142
eV

Electronic Structure

Indirect band gap
1.9169
eV
Direct band gap
1.9838
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_208_spg12

Decomposition

BaS5

Computed at

2025-01-07 02:57:50

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: agm008255306).

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 agm008255306
data_agm008255306
_cell_length_a     5.91563
_cell_length_b     5.45001
_cell_length_c     6.62089
_cell_angle_alpha  109.40883
_cell_angle_beta   91.37703
_cell_angle_gamma  105.12728
_cell_volume       192.90896
_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 0.47337 0.72807 0.56772 1.00000
  S1 S 0.68059 0.07102 0.18105 1.00000
  S2 S 0.42287 0.19539 0.05663 1.00000
  S3 S 0.98158 0.75919 0.40583 1.00000
  S4 S 0.86792 0.40691 0.46649 1.00000
  S5 S 0.57366 0.33943 0.82228 1.00000
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