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Sr2Mg3Bi4

Alexandria ALEX

Alex-ID: agm005662181 · Space group: Cmce (#64)

Basic Information

Formula
Sr2Mg3Bi4
Alex-ID
agm005662181
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
550.37
ų
Cell a
6.9505
Å
Cell b
9.1020
Å
Cell c
9.3681
Å
α angle
90.00
°
β angle
111.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg3Bi4
Sr
4.00 · 22.2%
Mg
6.00 · 33.3%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.5455
eV/atom
Corrected total energy
-57.1922
eV
Raw total energy
-57.1922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
8.0870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Sr(MgBi)2 SrBi2

Computed at

2023-06-27 10:30:09.015835

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: agm005662181).

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 agm005662181
data_agm005662181
_cell_length_a     6.95052
_cell_length_b     9.10196
_cell_length_c     9.36806
_cell_angle_alpha  90.00000
_cell_angle_beta   111.77540
_cell_angle_gamma  89.99999
_cell_volume       550.36646
_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 0.11579 0.58223 0.23159 1.00000
  Sr2 Sr 0.88421 0.41777 0.76841 1.00000
  Sr3 Sr 0.38421 0.08223 0.76841 1.00000
  Sr4 Sr 0.61579 0.91777 0.23159 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.53427 0.75000 0.56854 1.00000
  Mg4 Mg 0.96573 0.25000 0.43146 1.00000
  Mg5 Mg 0.46573 0.25000 0.43146 1.00000
  Mg6 Mg 0.03427 0.75000 0.56854 1.00000
  Bi1 Bi 0.70324 0.75000 0.90648 1.00000
  Bi2 Bi 0.79676 0.25000 0.09352 1.00000
  Bi3 Bi 0.29676 0.25000 0.09352 1.00000
  Bi4 Bi 0.20324 0.75000 0.90648 1.00000
  Bi5 Bi 0.18778 0.94457 0.37555 1.00000
  Bi6 Bi 0.81222 0.05543 0.62445 1.00000
  Bi7 Bi 0.31222 0.44457 0.62445 1.00000
  Bi8 Bi 0.68778 0.55543 0.37555 1.00000
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