Navigation

HEAS Data Platform · Materials Science Database

Ba3SrAu

Alexandria ALEX

Alex-ID: agm078467982 · Space group: Immm (#71)

Basic Information

Formula
Ba3SrAu
Alex-ID
agm078467982
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
544.36
ų
Cell a
9.1719
Å
Cell b
9.1719
Å
Cell c
9.1719
Å
α angle
119.48
°
β angle
120.80
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrAu
Ba
6.00 · 60.0%
Sr
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.3113
eV/atom
Corrected total energy
-24.5829
eV
Raw total energy
-24.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.3903
Total magnetisation
0.2166
μB

Additional Information

Prototype ID

ABC3_5007_spg12

Decomposition

Ba3Au Sr7Au3 Ba

Computed at

2025-01-10 05:39:19

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: agm078467982).

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 agm078467982
data_agm078467982
_cell_length_a     9.17192
_cell_length_b     9.17192
_cell_length_c     9.17192
_cell_angle_alpha  119.47916
_cell_angle_beta   120.79633
_cell_angle_gamma  89.76539
_cell_volume       544.35821
_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 0.24984 0.99891 0.74906 1.00000
  Ba2 Ba 0.75016 0.00109 0.25094 1.00000
  Ba3 Ba 0.24984 0.50078 0.25094 1.00000
  Ba4 Ba 0.75016 0.49922 0.74906 1.00000
  Ba5 Ba 0.25369 0.00000 0.25369 1.00000
  Ba6 Ba 0.74631 1.00000 0.74631 1.00000
  Sr1 Sr 0.74318 0.50000 0.24318 1.00000
  Sr2 Sr 0.25682 0.50000 0.75682 1.00000
  Au1 Au 0.50000 0.74287 0.24287 1.00000
  Au2 Au 0.50000 0.25713 0.75713 1.00000
Get direct link