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Ba4SrAu3

Alexandria ALEX

Alex-ID: agm006100697 · Space group: Cc (#9)

Basic Information

Formula
Ba4SrAu3
Alex-ID
agm006100697
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
729.47
ų
Cell a
8.2368
Å
Cell b
8.9229
Å
Cell c
12.1081
Å
α angle
109.83
°
β angle
90.00
°
γ angle
117.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4SrAu3
Sr
2.00 · 12.5%
Au
6.00 · 37.5%
Ba
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.5709
eV/atom
Corrected total energy
-47.5598
eV
Raw total energy
-47.5598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
11.6884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1225_spg9

Decomposition

Ba2Sr3Au4 Ba2Au

Computed at

2023-10-06 08:58:50.533866

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: agm006100697).

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 agm006100697
data_agm006100697
_cell_length_a     8.23685
_cell_length_b     8.92294
_cell_length_c     12.10808
_cell_angle_alpha  109.82588
_cell_angle_beta   90.00000
_cell_angle_gamma  117.48747
_cell_volume       729.47130
_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
  Sr1 Sr 0.66500 0.98835 0.73747 1.00000
  Sr2 Sr 0.32335 0.98835 0.23747 1.00000
  Au1 Au 0.68945 0.37289 0.87506 1.00000
  Au2 Au 0.68345 0.37289 0.37506 1.00000
  Au3 Au 0.30516 0.60735 0.59148 1.00000
  Au4 Au 0.30220 0.60735 0.09148 1.00000
  Au5 Au 0.89801 0.81370 0.79393 1.00000
  Au6 Au 0.91568 0.81370 0.29393 1.00000
  Ba1 Ba 0.27147 0.20518 0.93980 1.00000
  Ba2 Ba 0.93370 0.20518 0.43980 1.00000
  Ba3 Ba 0.53870 0.40558 0.63260 1.00000
  Ba4 Ba 0.86687 0.40558 0.13260 1.00000
  Ba5 Ba 0.12637 0.60030 0.83898 1.00000
  Ba6 Ba 0.47393 0.60030 0.33898 1.00000
  Ba7 Ba 0.05403 0.78640 0.54052 1.00000
  Ba8 Ba 0.73237 0.78640 0.04052 1.00000
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