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Ba4ZnGa

Alexandria ALEX

Alex-ID: agm069059178 · Space group: C2/m (#12)

Basic Information

Formula
Ba4ZnGa
Alex-ID
agm069059178
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.97
ų
Cell a
8.1092
Å
Cell b
8.1092
Å
Cell c
8.3699
Å
α angle
75.07
°
β angle
104.93
°
γ angle
150.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4ZnGa
Ba
4.00 · 66.7%
Zn
1.00 · 16.7%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.2034
eV/atom
Corrected total energy
-13.2189
eV
Raw total energy
-13.2189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1155_spg12

Decomposition

Ba6Zn2Ga Ba4Ga Ba8Ga7

Computed at

2025-04-14 00:54:58

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: agm069059178).

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 agm069059178
data_agm069059178
_cell_length_a     8.10919
_cell_length_b     8.10919
_cell_length_c     8.36986
_cell_angle_alpha  75.07348
_cell_angle_beta   104.92652
_cell_angle_gamma  150.15829
_cell_volume       263.96875
_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 0.37296 0.62704 0.68973 1.00000
  Ba2 Ba 0.37337 0.62663 0.18384 1.00000
  Ba3 Ba 0.62704 0.37296 0.31027 1.00000
  Ba4 Ba 0.62663 0.37337 0.81616 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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