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BaAu2S9

Alexandria ALEX

Alex-ID: agm101930211 · Space group: P1 (#1)

Basic Information

Formula
BaAu2S9
Alex-ID
agm101930211
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
331.30
ų
Cell a
5.0550
Å
Cell b
7.8117
Å
Cell c
9.6484
Å
α angle
61.14
°
β angle
86.97
°
γ angle
93.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAu2S9
Ba
1.00 · 8.3%
Au
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.7559
eV/atom
Corrected total energy
-54.6957
eV
Raw total energy
-48.7246
eV

Electronic Structure

Indirect band gap
0.1478
eV
Direct band gap
0.5881
eV
DOS at Fermi level
0.5476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_563_spg1

Decomposition

BaS5 BaS18 AuS

Computed at

2025-05-21 10:39:37

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: agm101930211).

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 agm101930211
data_agm101930211
_cell_length_a     5.05498
_cell_length_b     7.81174
_cell_length_c     9.64837
_cell_angle_alpha  61.14476
_cell_angle_beta   86.97339
_cell_angle_gamma  93.92303
_cell_volume       331.30115
_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 0.63973 0.01339 0.97437 1.00000
  Au1 Au 0.08553 0.78309 0.49271 1.00000
  Au2 Au 0.10332 0.29245 0.47928 1.00000
  S1 S 0.72501 0.72501 0.36032 1.00000
  S2 S 0.99721 0.42152 0.66045 1.00000
  S3 S 0.08069 0.69981 0.06861 1.00000
  S4 S 0.17179 0.30670 0.86641 1.00000
  S5 S 0.27623 0.02495 0.69446 1.00000
  S6 S 0.50367 0.20824 0.19816 1.00000
  S7 S 0.84959 0.53942 0.27808 1.00000
  S8 S 0.13473 0.14031 0.30333 1.00000
  S9 S 0.43251 0.84512 0.62382 1.00000
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