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BaZnGa3

Alexandria ALEX

Alex-ID: agm017696908 · Space group: Cmcm (#63)

Basic Information

Formula
BaZnGa3
Alex-ID
agm017696908
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
229.20
ų
Cell a
6.3474
Å
Cell b
6.5078
Å
Cell c
6.3447
Å
α angle
90.00
°
β angle
119.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnGa3
Ba
2.00 · 20.0%
Zn
2.00 · 20.0%
Ga
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.3891
eV/atom
Corrected total energy
-28.4692
eV
Raw total energy
-28.4692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_274_spg63

Decomposition

BaZnGa3

Computed at

2025-01-25 10:54:39

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: agm017696908).

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 agm017696908
data_agm017696908
_cell_length_a     6.34740
_cell_length_b     6.50780
_cell_length_c     6.34473
_cell_angle_alpha  90.00000
_cell_angle_beta   119.01204
_cell_angle_gamma  90.00000
_cell_volume       229.19830
_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 0.24922 0.25000 0.25075 1.00000
  Ba2 Ba 0.75078 0.75000 0.74925 1.00000
  Zn1 Zn 0.37230 0.75000 0.12714 1.00000
  Zn2 Zn 0.62770 0.25000 0.87286 1.00000
  Ga1 Ga 0.13136 0.75000 0.36917 1.00000
  Ga2 Ga 0.86864 0.25000 0.63083 1.00000
  Ga3 Ga 0.25023 0.00038 0.75025 1.00000
  Ga4 Ga 0.25023 0.49962 0.75025 1.00000
  Ga5 Ga 0.74977 0.50038 0.24975 1.00000
  Ga6 Ga 0.74977 0.99962 0.24975 1.00000
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