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HEAS Data Platform · Materials Science Database

BaLi3ZnGa4

Alexandria ALEX

Alex-ID: agm085772578 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
BaLi3ZnGa4
Alex-ID
agm085772578
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
182.43
ų
Cell a
5.5245
Å
Cell b
5.5245
Å
Cell c
6.9022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi3ZnGa4
Ba
1.00 · 11.1%
Li
3.00 · 33.3%
Zn
1.00 · 11.1%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.2041
eV/atom
Corrected total energy
-22.8967
eV
Raw total energy
-22.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

BaGa2 Li3ZnGa2

Computed at

2025-02-23 03:02:55

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: agm085772578).

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 agm085772578
data_agm085772578
_cell_length_a     5.52450
_cell_length_b     5.52450
_cell_length_c     6.90220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.43342
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.80759 1.00000
  Ga2 Ga 0.66667 0.33333 0.19241 1.00000
  Ga3 Ga 0.66667 0.33333 0.80759 1.00000
  Ga4 Ga 0.33333 0.66667 0.19241 1.00000
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