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Ba8SrAu5

Alexandria ALEX

Alex-ID: agm006116262 · Space group: C2/m (#12)

Basic Information

Formula
Ba8SrAu5
Alex-ID
agm006116262
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
670.80
ų
Cell a
4.7641
Å
Cell b
11.7921
Å
Cell c
12.4986
Å
α angle
103.05
°
β angle
100.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8SrAu5
Ba
8.00 · 57.1%
Sr
1.00 · 7.1%
Au
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.5153
eV/atom
Corrected total energy
-40.6731
eV
Raw total energy
-40.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_199_spg12

Decomposition

Ba2Sr3Au4 Ba2Au

Computed at

2023-08-11 08:37:57.747446

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: agm006116262).

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 agm006116262
data_agm006116262
_cell_length_a     4.76413
_cell_length_b     11.79207
_cell_length_c     12.49863
_cell_angle_alpha  103.05170
_cell_angle_beta   100.98698
_cell_angle_gamma  90.00002
_cell_volume       670.80269
_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 0.23696 0.15949 0.47391 1.00000
  Ba2 Ba 0.76294 0.84028 0.52588 1.00000
  Ba3 Ba 0.17014 0.49574 0.34029 1.00000
  Ba4 Ba 0.83003 0.50428 0.66006 1.00000
  Ba5 Ba 0.09067 0.83262 0.18133 1.00000
  Ba6 Ba 0.90920 0.16735 0.81841 1.00000
  Ba7 Ba 0.42640 0.84105 0.85280 1.00000
  Ba8 Ba 0.57361 0.15917 0.14722 1.00000
  Sr1 Sr 0.50006 0.50006 0.00011 1.00000
  Au1 Au 0.29724 0.66904 0.59448 1.00000
  Au2 Au 0.70289 0.33095 0.40578 1.00000
  Au3 Au 0.33598 0.01077 0.67197 1.00000
  Au4 Au 0.66389 0.98906 0.32778 1.00000
  Au5 Au 0.99999 0.00013 0.99998 1.00000
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