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Ba2Zn2Ga3

Alexandria ALEX

Alex-ID: agm010107558 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Zn2Ga3
Alex-ID
agm010107558
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.40
ų
Cell a
11.2584
Å
Cell b
11.2584
Å
Cell c
11.2584
Å
α angle
22.89
°
β angle
22.89
°
γ angle
22.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zn2Ga3
Ba
2.00 · 28.6%
Zn
2.00 · 28.6%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.3308
eV/atom
Corrected total energy
-17.8056
eV
Raw total energy
-17.8056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_566_spg12

Decomposition

BaZn5 BaZn2 BaGa2

Computed at

2024-03-08 20:05:08.877461

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: agm010107558).

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 agm010107558
data_agm010107558
_cell_length_a     11.25839
_cell_length_b     11.25839
_cell_length_c     11.25839
_cell_angle_alpha  22.88650
_cell_angle_beta   22.88650
_cell_angle_gamma  22.88650
_cell_volume       189.40190
_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
  Ba1 Ba 0.07599 0.07599 0.07599 1.00000
  Ba2 Ba 0.92401 0.92401 0.92401 1.00000
  Zn1 Zn 0.18385 0.18385 0.18385 1.00000
  Zn2 Zn 0.81615 0.81615 0.81615 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.33120 0.33120 0.33120 1.00000
  Ga3 Ga 0.66880 0.66880 0.66880 1.00000
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