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Ba2SbAu3

Alexandria ALEX

Alex-ID: agm034238655 · Space group: Pmm2 (#25)

Basic Information

Formula
Ba2SbAu3
Alex-ID
agm034238655
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
186.28
ų
Cell a
4.5834
Å
Cell b
4.8309
Å
Cell c
8.4130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SbAu3
Ba
2.00 · 33.3%
Sb
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.7666
eV/atom
Corrected total energy
-22.3995
eV
Raw total energy
-22.3995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1265
eV
DOS at Fermi level
2.5639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_50_spg38

Decomposition

BaAu2 BaSbAu

Computed at

2025-04-13 17:22:22

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: agm034238655).

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 agm034238655
data_agm034238655
_cell_length_a     4.58342
_cell_length_b     4.83087
_cell_length_c     8.41301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.28016
_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 0.00000 0.00000 0.99357 1.00000
  Ba2 Ba 0.00000 0.50000 0.50438 1.00000
  Sb1 Sb 0.50000 0.00000 0.32802 1.00000
  Au1 Au 0.50000 0.50000 0.83701 1.00000
  Au2 Au 0.50000 0.50000 0.17231 1.00000
  Au3 Au 0.50000 0.00000 0.66471 1.00000
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