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Sr5Bi4

Alexandria ALEX

Alex-ID: agm009076053 · Space group: Cmce (#64)

Basic Information

Formula
Sr5Bi4
Alex-ID
agm009076053
Elements
2
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
689.78
ų
Cell a
9.8071
Å
Cell b
9.8071
Å
Cell c
8.8866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Bi4
Sr
10.00 · 55.6%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8846
eV/atom
Corrected total energy
-63.8656
eV
Raw total energy
-63.8656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2761
eV
DOS at Fermi level
4.0728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Sr5Bi4

Computed at

2024-10-26 04:34:34.842767

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: agm009076053).

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 agm009076053
data_agm009076053
_cell_length_a     9.80708
_cell_length_b     9.80708
_cell_length_c     8.88660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.19244
_cell_volume       689.77802
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.31291 0.02221 0.66432 1.00000
  Sr4 Sr 0.97779 0.68709 0.33568 1.00000
  Sr5 Sr 0.47779 0.18709 0.16432 1.00000
  Sr6 Sr 0.81291 0.52221 0.83568 1.00000
  Sr7 Sr 0.68709 0.97779 0.33568 1.00000
  Sr8 Sr 0.02221 0.31291 0.66432 1.00000
  Sr9 Sr 0.52221 0.81291 0.83568 1.00000
  Sr10 Sr 0.18709 0.47779 0.16432 1.00000
  Bi1 Bi 0.37593 0.37593 0.87558 1.00000
  Bi2 Bi 0.62407 0.62407 0.12442 1.00000
  Bi3 Bi 0.12407 0.12407 0.37558 1.00000
  Bi4 Bi 0.87593 0.87593 0.62442 1.00000
  Bi5 Bi 0.69910 0.30090 0.50000 1.00000
  Bi6 Bi 0.19910 0.80090 0.00000 1.00000
  Bi7 Bi 0.30090 0.69910 0.50000 1.00000
  Bi8 Bi 0.80090 0.19910 0.00000 1.00000
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