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BaSr2Au

Alexandria ALEX

Alex-ID: agm003619331 · Space group: Cmcm (#63)

Basic Information

Formula
BaSr2Au
Alex-ID
agm003619331
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
348.15
ų
Cell a
4.4595
Å
Cell b
7.6352
Å
Cell c
10.6926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2Au
Ba
2.00 · 25.0%
Sr
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.4089
eV/atom
Corrected total energy
-20.4296
eV
Raw total energy
-20.4296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0973
eV
DOS at Fermi level
6.8981
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

Ba3Au Sr7Au3 Ba

Computed at

2022-04-15 03:32:24.591430

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: agm003619331).

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 agm003619331
data_agm003619331
_cell_length_a     4.45945
_cell_length_b     7.63521
_cell_length_c     10.69256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.00407
_cell_volume       348.15416
_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 0.92083 0.84230 0.25000 1.00000
  Ba2 Ba 0.07917 0.15770 0.75000 1.00000
  Sr1 Sr 0.35126 0.70235 0.56905 1.00000
  Sr2 Sr 0.64874 0.29765 0.43095 1.00000
  Sr3 Sr 0.35126 0.70235 0.93095 1.00000
  Sr4 Sr 0.64874 0.29765 0.06905 1.00000
  Au1 Au 0.75099 0.50141 0.75000 1.00000
  Au2 Au 0.24901 0.49859 0.25000 1.00000
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