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Sr3(AlBi2)2

Alexandria ALEX

Alex-ID: agm005650143 · Space group: C2/c (#15)

Basic Information

Formula
Sr3(AlBi2)2
Alex-ID
agm005650143
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
609.32
ų
Cell a
10.2538
Å
Cell b
7.5171
Å
Cell c
9.1370
Å
α angle
114.29
°
β angle
106.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(AlBi2)2
Sr
6.00 · 33.3%
Al
4.00 · 22.2%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.4717
eV/atom
Corrected total energy
-64.6575
eV
Raw total energy
-64.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
7.1789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_690_spg15

Decomposition

Sr2Bi3 Sr11AlBi9 Al

Computed at

2023-06-26 17:33:35.108997

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: agm005650143).

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 agm005650143
data_agm005650143
_cell_length_a     10.25378
_cell_length_b     7.51711
_cell_length_c     9.13697
_cell_angle_alpha  114.29010
_cell_angle_beta   106.66481
_cell_angle_gamma  89.99999
_cell_volume       609.32204
_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 0.18284 0.86564 0.73543 1.00000
  Sr2 Sr 0.31716 0.13021 0.26457 1.00000
  Sr3 Sr 0.81716 0.13436 0.26457 1.00000
  Sr4 Sr 0.68284 0.86979 0.73543 1.00000
  Sr5 Sr 0.75000 0.50842 1.00000 1.00000
  Sr6 Sr 0.25000 0.49158 0.00000 1.00000
  Al1 Al 0.59229 0.50914 0.32861 1.00000
  Al2 Al 0.90771 0.18052 0.67139 1.00000
  Al3 Al 0.40771 0.49086 0.67139 1.00000
  Al4 Al 0.09229 0.81948 0.32861 1.00000
  Bi1 Bi 0.49890 0.79060 0.01295 1.00000
  Bi2 Bi 0.00110 0.77764 0.98705 1.00000
  Bi3 Bi 0.50110 0.20940 0.98705 1.00000
  Bi4 Bi 0.99890 0.22236 0.01295 1.00000
  Bi5 Bi 0.85876 0.75162 0.43037 1.00000
  Bi6 Bi 0.64124 0.32126 0.56963 1.00000
  Bi7 Bi 0.14124 0.24838 0.56963 1.00000
  Bi8 Bi 0.35876 0.67874 0.43037 1.00000
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