Sr5(GaBi3)2

Alexandria ALEX

Alex-ID: agm005656232 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Sr5(GaBi3)2

Alex-ID

agm005656232

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

931.78

Å³

Cell a

4.7480

Cell b

13.0815

Cell c

15.0020

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5(GaBi3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0260

eV/atom

Formation energy

-0.6493

eV/atom

Corrected total energy

-92.4656

Raw total energy

-92.4656

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0053

DOS at Fermi level

2.9028

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

Sr2Bi3 Sr11GaBi9 SrGa4

Computed at

2023-06-19 17:14:55.026065

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: agm005656232).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005656232
data_agm005656232
_cell_length_a     4.74797
_cell_length_b     13.08151
_cell_length_c     15.00196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       931.78139
_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 0.33204 0.47611 1.00000
  Sr2 Sr 0.50000 0.66796 0.52389 1.00000
  Sr3 Sr 0.50000 0.83204 0.02389 1.00000
  Sr4 Sr 0.50000 0.16796 0.97611 1.00000
  Sr5 Sr 0.50000 0.59259 0.24795 1.00000
  Sr6 Sr 0.50000 0.40741 0.75205 1.00000
  Sr7 Sr 0.50000 0.09259 0.25205 1.00000
  Sr8 Sr 0.50000 0.90741 0.74795 1.00000
  Sr9 Sr 0.50000 0.50000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.32507 0.28969 1.00000
  Ga2 Ga 0.00000 0.67493 0.71031 1.00000
  Ga3 Ga 0.00000 0.82507 0.21031 1.00000
  Ga4 Ga 0.00000 0.17493 0.78969 1.00000
  Bi1 Bi 0.00000 0.15557 0.40889 1.00000
  Bi2 Bi 0.00000 0.84443 0.59111 1.00000
  Bi3 Bi 0.00000 0.65557 0.09111 1.00000
  Bi4 Bi 0.00000 0.34443 0.90889 1.00000
  Bi5 Bi 0.50000 0.33761 0.18134 1.00000
  Bi6 Bi 0.50000 0.66239 0.81866 1.00000
  Bi7 Bi 0.50000 0.83761 0.31866 1.00000
  Bi8 Bi 0.50000 0.16239 0.68134 1.00000
  Bi9 Bi 0.00000 0.51782 0.39897 1.00000
  Bi10 Bi 0.00000 0.48218 0.60103 1.00000
  Bi11 Bi 0.00000 0.01782 0.10103 1.00000
  Bi12 Bi 0.00000 0.98218 0.89897 1.00000

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