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Ba2LiZn3Ga4

Alexandria ALEX

Alex-ID: agm004532405 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2LiZn3Ga4
Alex-ID
agm004532405
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
230.31
ų
Cell a
4.6276
Å
Cell b
4.6276
Å
Cell c
10.7544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiZn3Ga4
Ba
2.00 · 20.0%
Li
1.00 · 10.0%
Zn
3.00 · 30.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.3004
eV/atom
Corrected total energy
-24.7154
eV
Raw total energy
-24.7154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5666
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Ba2Zn3Ga5 Li2ZnGa BaGa2 BaZn5

Computed at

2022-06-21 08:17:26.556121

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: agm004532405).

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 agm004532405
data_agm004532405
_cell_length_a     4.62764
_cell_length_b     4.62764
_cell_length_c     10.75443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.30654
_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 0.50000 0.00000 0.24969 1.00000
  Ba2 Ba 0.00000 0.50000 0.75031 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.87067 1.00000
  Zn3 Zn 0.00000 0.50000 0.12933 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.62235 1.00000
  Ga4 Ga 0.00000 0.50000 0.37765 1.00000
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