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BaLiAlZn

Alexandria ALEX

Alex-ID: agm005192546 · Space group: R3m (#160)

Basic Information

Formula
BaLiAlZn
Alex-ID
agm005192546
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
106.59
ų
Cell a
4.5776
Å
Cell b
4.5761
Å
Cell c
6.4425
Å
α angle
110.79
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiAlZn
Ba
1.00 · 25.0%
Li
1.00 · 25.0%
Al
1.00 · 25.0%
Zn
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.1982
eV/atom
Corrected total energy
-9.6532
eV
Raw total energy
-9.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
1.4580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1544_spg160

Decomposition

Ba4Al5 BaZn Ba2Zn Li2AlZn

Computed at

2022-08-07 14:07:33.709341

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: agm005192546).

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 agm005192546
data_agm005192546
_cell_length_a     4.57755
_cell_length_b     4.57613
_cell_length_c     6.44252
_cell_angle_alpha  110.79437
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01030
_cell_volume       106.58908
_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 0.62098 0.24197 0.50572 1.00000
  Li1 Li 0.81005 0.62009 0.07203 1.00000
  Al1 Al 0.10723 0.21446 0.96412 1.00000
  Zn1 Zn 0.42804 0.85608 0.92550 1.00000
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