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Sr4Cu3Bi8

Alexandria ALEX

Alex-ID: agm005707658 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Sr4Cu3Bi8
Alex-ID
agm005707658
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
453.72
ų
Cell a
4.6723
Å
Cell b
4.6723
Å
Cell c
20.7841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Cu3Bi8
Sr
4.00 · 26.7%
Cu
3.00 · 20.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-55.6676
eV
Raw total energy
-55.6676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Cu SrBi2

Computed at

2023-06-29 18:33:56.292342

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: agm005707658).

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 agm005707658
data_agm005707658
_cell_length_a     4.67229
_cell_length_b     4.67229
_cell_length_c     20.78414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.72453
_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 0.00000 0.38103 1.00000
  Sr2 Sr 0.50000 0.00000 0.88351 1.00000
  Sr3 Sr 0.00000 0.50000 0.11649 1.00000
  Sr4 Sr 0.00000 0.50000 0.61897 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.06335 1.00000
  Bi2 Bi 0.50000 0.00000 0.57181 1.00000
  Bi3 Bi 0.00000 0.50000 0.42819 1.00000
  Bi4 Bi 0.00000 0.50000 0.93665 1.00000
  Bi5 Bi 0.50000 0.50000 0.24966 1.00000
  Bi6 Bi 0.50000 0.50000 0.75034 1.00000
  Bi7 Bi 0.00000 0.00000 0.24768 1.00000
  Bi8 Bi 0.00000 0.00000 0.75232 1.00000
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