Navigation

HEAS Data Platform · Materials Science Database

Ba2Sr3Au2

Alexandria ALEX

Alex-ID: agm005552913 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sr3Au2
Alex-ID
agm005552913
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.36
ų
Cell a
4.3885
Å
Cell b
7.4990
Å
Cell c
9.9266
Å
α angle
73.69
°
β angle
77.23
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr3Au2
Ba
2.00 · 28.6%
Sr
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.4696
eV/atom
Corrected total energy
-18.7558
eV
Raw total energy
-18.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
6.2619
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Ba3Au Ba2Au Sr7Au3

Computed at

2023-06-12 06:21:15.941687

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: agm005552913).

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 agm005552913
data_agm005552913
_cell_length_a     4.38852
_cell_length_b     7.49895
_cell_length_c     9.92660
_cell_angle_alpha  73.69081
_cell_angle_beta   77.22939
_cell_angle_gamma  72.98580
_cell_volume       296.35684
_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 0.17225 0.45272 0.20278 1.00000
  Ba2 Ba 0.82775 0.54728 0.79722 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.37823 0.81448 0.42905 1.00000
  Sr3 Sr 0.62177 0.18552 0.57095 1.00000
  Au1 Au 0.16479 0.91213 0.75829 1.00000
  Au2 Au 0.83521 0.08787 0.24171 1.00000
Get direct link