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Sc2GaBi

Alexandria ALEX

Alex-ID: agm005757882 · Space group: Cmcm (#63)

Basic Information

Formula
Sc2GaBi
Alex-ID
agm005757882
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.21
ų
Cell a
4.0640
Å
Cell b
4.2221
Å
Cell c
11.2847
Å
α angle
100.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2GaBi
Sc
4.00 · 50.0%
Ga
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.5896
eV/atom
Corrected total energy
-43.8638
eV
Raw total energy
-43.8638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
4.6038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Sc5(GaBi)2 Sc3Ga5 ScBi

Computed at

2023-07-13 10:39:37.632037

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: agm005757882).

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 agm005757882
data_agm005757882
_cell_length_a     4.06402
_cell_length_b     4.22215
_cell_length_c     11.28471
_cell_angle_alpha  100.78206
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.21490
_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
  Sc1 Sc 0.75000 0.66920 0.33841 1.00000
  Sc2 Sc 0.25000 0.33080 0.66159 1.00000
  Sc3 Sc 0.75000 0.94213 0.88425 1.00000
  Sc4 Sc 0.25000 0.05787 0.11575 1.00000
  Ga1 Ga 0.25000 0.46236 0.92472 1.00000
  Ga2 Ga 0.75000 0.53764 0.07528 1.00000
  Bi1 Bi 0.25000 0.19140 0.38279 1.00000
  Bi2 Bi 0.75000 0.80860 0.61721 1.00000
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