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Ba3Sb3Au8

Alexandria ALEX

Alex-ID: agm003376697 · Space group: Immm (#71)

Basic Information

Formula
Ba3Sb3Au8
Alex-ID
agm003376697
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
364.62
ų
Cell a
4.9401
Å
Cell b
9.1711
Å
Cell c
9.1711
Å
α angle
68.11
°
β angle
74.38
°
γ angle
74.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sb3Au8
Ba
3.00 · 21.4%
Sb
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.5025
eV/atom
Corrected total energy
-51.3895
eV
Raw total energy
-51.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ba(SbAu)2 BaAu5 BaSbAu

Computed at

2022-02-09 00:21:38.781070

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: agm003376697).

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 agm003376697
data_agm003376697
_cell_length_a     4.94011
_cell_length_b     9.17109
_cell_length_c     9.17109
_cell_angle_alpha  68.11485
_cell_angle_beta   74.37556
_cell_angle_gamma  74.37556
_cell_volume       364.62059
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.79862 0.20138 0.20138 1.00000
  Ba3 Ba 0.20138 0.79862 0.79862 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.78454 0.21546 1.00000
  Sb3 Sb 0.00000 0.21546 0.78454 1.00000
  Au1 Au 0.63889 0.07907 0.64316 1.00000
  Au2 Au 0.36111 0.92093 0.35684 1.00000
  Au3 Au 0.63889 0.64316 0.07907 1.00000
  Au4 Au 0.36111 0.35684 0.92093 1.00000
  Au5 Au 0.83496 0.80197 0.52811 1.00000
  Au6 Au 0.16504 0.19803 0.47189 1.00000
  Au7 Au 0.83496 0.52811 0.80197 1.00000
  Au8 Au 0.16504 0.47189 0.19803 1.00000
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