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SrAgBi

Alexandria ALEX

Alex-ID: agm003147406 · Space group: R-3m (#166)

Basic Information

Formula
SrAgBi
Alex-ID
agm003147406
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.22
ų
Cell a
5.1498
Å
Cell b
8.6981
Å
Cell c
5.1033
Å
α angle
106.69
°
β angle
59.74
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAgBi
Sr
2.00 · 33.3%
Bi
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.5227
eV/atom
Corrected total energy
-19.9795
eV
Raw total energy
-19.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
0.9947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_658_spg166

Decomposition

SrAgBi

Computed at

2015-05-05 21:11:32

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: agm003147406).

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 agm003147406
data_agm003147406
_cell_length_a     5.14977
_cell_length_b     8.69813
_cell_length_c     5.10332
_cell_angle_alpha  106.68713
_cell_angle_beta   59.73545
_cell_angle_gamma  90.01572
_cell_volume       186.21950
_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 0.09989 0.25070 0.36898 1.00000
  Sr2 Sr 0.56004 0.85395 0.44785 1.00000
  Bi1 Bi 0.82995 0.05230 0.90842 1.00000
  Bi2 Bi 0.33000 0.55226 0.90839 1.00000
  Ag1 Ag 0.95668 0.66522 0.65457 1.00000
  Ag2 Ag 0.70339 0.43945 0.16221 1.00000
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