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Ba3SrAu

Alexandria ALEX

Alex-ID: agm070446038 · Space group: Cm (#8)

Basic Information

Formula
Ba3SrAu
Alex-ID
agm070446038
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
500.55
ų
Cell a
7.6835
Å
Cell b
7.6835
Å
Cell c
17.2044
Å
α angle
64.87
°
β angle
115.13
°
γ angle
146.65
°

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
0.0168
eV/atom
Formation energy
-0.3163
eV/atom
Corrected total energy
-24.6335
eV
Raw total energy
-24.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
11.8177
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC3_10734_spg8

Decomposition

Ba3Au Sr7Au3 Ba

Computed at

2025-03-07 14:09:32

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: agm070446038).

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 agm070446038
data_agm070446038
_cell_length_a     7.68352
_cell_length_b     7.68352
_cell_length_c     17.20441
_cell_angle_alpha  64.86676
_cell_angle_beta   115.13324
_cell_angle_gamma  146.64591
_cell_volume       500.54785
_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 0.12103 0.87897 0.01783 1.00000
  Ba2 Ba 0.11241 0.88759 0.39716 1.00000
  Ba3 Ba 0.90329 0.09671 0.54551 1.00000
  Ba4 Ba 0.77976 0.22024 0.88766 1.00000
  Ba5 Ba 0.79772 0.20228 0.27854 1.00000
  Ba6 Ba 0.45636 0.54364 0.14526 1.00000
  Sr1 Sr 0.66244 0.33756 0.63067 1.00000
  Sr2 Sr 0.46284 0.53716 0.77428 1.00000
  Au1 Au 0.46365 0.53635 0.43059 1.00000
  Au2 Au 0.10873 0.89127 0.74546 1.00000
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