Navigation

HEAS Data Platform · Materials Science Database

Sr(Bi2Au)2

Alexandria ALEX

Alex-ID: agm003462014 · Space group: Cmmm (#65)

Basic Information

Formula
Sr(Bi2Au)2
Alex-ID
agm003462014
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
210.05
ų
Cell a
4.6882
Å
Cell b
4.7178
Å
Cell c
9.7855
Å
α angle
103.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Bi2Au)2
Sr
1.00 · 14.3%
Bi
4.00 · 57.1%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.2856
eV/atom
Corrected total energy
-25.7676
eV
Raw total energy
-25.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
3.9414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

Sr(BiAu)3 SrBiAu Bi

Computed at

2022-02-19 22:05:51.892728

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: agm003462014).

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 agm003462014
data_agm003462014
_cell_length_a     4.68815
_cell_length_b     4.71784
_cell_length_c     9.78546
_cell_angle_alpha  103.94932
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.05154
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.83420 0.66840 1.00000
  Bi2 Bi 0.00000 0.67086 0.34171 1.00000
  Bi3 Bi 0.50000 0.16580 0.33160 1.00000
  Bi4 Bi 0.00000 0.32914 0.65829 1.00000
  Au1 Au 0.50000 0.57123 0.14247 1.00000
  Au2 Au 0.50000 0.42877 0.85753 1.00000
Get direct link