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Sr(BiAu)2

Alexandria ALEX

Alex-ID: agm002189396 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr(BiAu)2
Alex-ID
agm002189396
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
288.75
ų
Cell a
4.7571
Å
Cell b
5.1220
Å
Cell c
11.8531
Å
α angle
91.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(BiAu)2
Sr
2.00 · 20.0%
Au
4.00 · 40.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.4553
eV/atom
Corrected total energy
-36.5649
eV
Raw total energy
-36.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
3.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

Sr(BiAu)3 SrBiAu

Computed at

2018-06-10 02:05:18

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: agm002189396).

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 agm002189396
data_agm002189396
_cell_length_a     4.75708
_cell_length_b     5.12195
_cell_length_c     11.85312
_cell_angle_alpha  91.13814
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.75080
_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 0.25000 0.31457 0.75859 1.00000
  Sr2 Sr 0.75000 0.68542 0.24141 1.00000
  Au1 Au 0.25000 0.26433 0.35436 1.00000
  Au2 Au 0.75000 0.73565 0.64564 1.00000
  Au3 Au 0.25000 0.66078 0.99724 1.00000
  Au4 Au 0.75000 0.33921 0.00276 1.00000
  Bi1 Bi 0.25000 0.15910 0.12232 1.00000
  Bi2 Bi 0.75000 0.84089 0.87768 1.00000
  Bi3 Bi 0.75000 0.24274 0.50543 1.00000
  Bi4 Bi 0.25000 0.75724 0.49457 1.00000
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