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Ba5(HS)2

Alexandria ALEX

Alex-ID: agm007239963 · Space group: Ima2 (#46)

Basic Information

Formula
Ba5(HS)2
Alex-ID
agm007239963
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
646.14
ų
Cell a
11.3058
Å
Cell b
11.3058
Å
Cell c
11.3058
Å
α angle
140.68
°
β angle
134.46
°
γ angle
61.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(HS)2
Ba
10.00 · 55.6%
H
4.00 · 22.2%
S
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-1.1262
eV/atom
Corrected total energy
-68.9672
eV
Raw total energy
-66.3133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
10.3817
Total magnetisation
0.5997
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

BaH2 Ba BaS

Computed at

2024-03-05 12:15:44.719024

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: agm007239963).

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 agm007239963
data_agm007239963
_cell_length_a     11.30581
_cell_length_b     11.30581
_cell_length_c     11.30581
_cell_angle_alpha  140.68317
_cell_angle_beta   134.45985
_cell_angle_gamma  61.70161
_cell_volume       646.14258
_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 0.59636 0.66086 0.36383 1.00000
  Ba2 Ba 0.70297 0.33914 0.93550 1.00000
  Ba3 Ba 0.09636 0.73253 0.93550 1.00000
  Ba4 Ba 0.20297 0.26747 0.36383 1.00000
  Ba5 Ba 0.03074 0.87054 0.62462 1.00000
  Ba6 Ba 0.75408 0.12946 0.16020 1.00000
  Ba7 Ba 0.53074 0.90612 0.16020 1.00000
  Ba8 Ba 0.25408 0.09388 0.62462 1.00000
  Ba9 Ba 0.65718 0.51915 0.67633 1.00000
  Ba10 Ba 0.15718 0.48085 0.13803 1.00000
  H1 H 0.71383 0.71799 0.27168 1.00000
  H2 H 0.55369 0.28201 0.99584 1.00000
  H3 H 0.21383 0.94215 0.99584 1.00000
  H4 H 0.05369 0.05785 0.27168 1.00000
  S1 S 0.93448 0.50000 0.43448 1.00000
  S2 S 0.43448 0.00000 0.43448 1.00000
  S3 S 0.39375 0.81040 0.70415 1.00000
  S4 S 0.89375 0.18960 0.58335 1.00000
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