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Ba3S2Br

Alexandria ALEX

Alex-ID: agm005754277 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3S2Br
Alex-ID
agm005754277
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
502.41
ų
Cell a
4.6515
Å
Cell b
8.2278
Å
Cell c
13.6857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3S2Br
Ba
6.00 · 50.0%
S
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2244
eV/atom
Formation energy
-1.9473
eV/atom
Corrected total energy
-54.7594
eV
Raw total energy
-52.1055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
3.3877
Total magnetisation
1.5795
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Ba6S5Br Ba BaBr2

Computed at

2023-08-25 03:17:36.459019

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: agm005754277).

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 agm005754277
data_agm005754277
_cell_length_a     4.65149
_cell_length_b     8.22782
_cell_length_c     13.68573
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41951
_cell_volume       502.41422
_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 0.61589 0.23178 0.07619 1.00000
  Ba2 Ba 0.10509 0.21018 0.75000 1.00000
  Ba3 Ba 0.61589 0.23178 0.42381 1.00000
  Ba4 Ba 0.89491 0.78982 0.25000 1.00000
  Ba5 Ba 0.38411 0.76822 0.92381 1.00000
  Ba6 Ba 0.38411 0.76822 0.57619 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50675 0.01349 0.25000 1.00000
  S4 S 0.49325 0.98651 0.75000 1.00000
  Br1 Br 0.22746 0.45492 0.25000 1.00000
  Br2 Br 0.77254 0.54508 0.75000 1.00000
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