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Zn2GaBi4

Alexandria ALEX

Alex-ID: agm096133714 · Space group: P1 (#1)

Basic Information

Formula
Zn2GaBi4
Alex-ID
agm096133714
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.53
ų
Cell a
4.9340
Å
Cell b
4.8794
Å
Cell c
8.1251
Å
α angle
90.52
°
β angle
91.10
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GaBi4
Zn
2.00 · 28.6%
Ga
1.00 · 14.3%
Bi
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-20.1855
eV
Raw total energy
-20.1855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

Zn Zn2Ga7 Bi

Computed at

2025-04-11 14:44:46

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: agm096133714).

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 agm096133714
data_agm096133714
_cell_length_a     4.93396
_cell_length_b     4.87945
_cell_length_c     8.12510
_cell_angle_alpha  90.51836
_cell_angle_beta   91.09811
_cell_angle_gamma  91.08543
_cell_volume       195.53196
_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
  Zn1 Zn 0.99036 0.08384 0.99760 1.00000
  Zn2 Zn 0.00024 0.53140 0.50073 1.00000
  Ga1 Ga 0.48332 0.90040 0.99760 1.00000
  Bi1 Bi 0.71821 0.47489 0.79161 1.00000
  Bi2 Bi 0.73868 0.01009 0.33418 1.00000
  Bi3 Bi 0.26825 0.03746 0.66035 1.00000
  Bi4 Bi 0.30094 0.46192 0.21792 1.00000
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