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Ba2Au2S

Alexandria ALEX

Alex-ID: agm003012012 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba2Au2S
Alex-ID
agm003012012
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
311.26
ų
Cell a
8.5824
Å
Cell b
8.5824
Å
Cell c
4.2258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Au2S
S
2.00 · 20.0%
Au
4.00 · 40.0%
Ba
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4413
eV/atom
Formation energy
-0.9659
eV/atom
Corrected total energy
-38.7144
eV
Raw total energy
-37.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

BaAu2 BaS

Computed at

2016-12-05 06:13:28

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: agm003012012).

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 agm003012012
data_agm003012012
_cell_length_a     8.58239
_cell_length_b     8.58239
_cell_length_c     4.22581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.26279
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.38599 0.88599 0.00000 1.00000
  Au2 Au 0.88599 0.61401 0.00000 1.00000
  Au3 Au 0.61401 0.11401 0.00000 1.00000
  Au4 Au 0.11401 0.38599 0.00000 1.00000
  Ba1 Ba 0.18819 0.68819 0.50000 1.00000
  Ba2 Ba 0.68819 0.81181 0.50000 1.00000
  Ba3 Ba 0.81181 0.31181 0.50000 1.00000
  Ba4 Ba 0.31181 0.18819 0.50000 1.00000
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