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Ba(SrAu)3

Alexandria ALEX

Alex-ID: agm005994330 · Space group: Cmcm (#63)

Basic Information

Formula
Ba(SrAu)3
Alex-ID
agm005994330
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
535.24
ų
Cell a
6.3931
Å
Cell b
9.1498
Å
Cell c
9.1505
Å
α angle
89.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SrAu)3
Ba
2.00 · 14.3%
Sr
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.6209
eV/atom
Corrected total energy
-42.3395
eV
Raw total energy
-42.3395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
10.7357
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_307_spg63

Decomposition

Sr3Au2 Ba2Sr3Au4

Computed at

2023-08-06 18:34:33.484655

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: agm005994330).

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 agm005994330
data_agm005994330
_cell_length_a     6.39305
_cell_length_b     9.14982
_cell_length_c     9.15052
_cell_angle_alpha  89.49088
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       535.24099
_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 0.75000 0.37301 0.62696 1.00000
  Ba2 Ba 0.25000 0.62699 0.37304 1.00000
  Sr1 Sr 0.25000 0.62742 0.88597 1.00000
  Sr2 Sr 0.25000 0.11404 0.37259 1.00000
  Sr3 Sr 0.25000 0.11906 0.88097 1.00000
  Sr4 Sr 0.75000 0.37258 0.11403 1.00000
  Sr5 Sr 0.75000 0.88596 0.62741 1.00000
  Sr6 Sr 0.75000 0.88094 0.11903 1.00000
  Au1 Au 0.75000 0.63196 0.87190 1.00000
  Au2 Au 0.75000 0.12806 0.36800 1.00000
  Au3 Au 0.75000 0.12437 0.87562 1.00000
  Au4 Au 0.25000 0.36804 0.12810 1.00000
  Au5 Au 0.25000 0.87194 0.63200 1.00000
  Au6 Au 0.25000 0.87563 0.12438 1.00000
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