Navigation

HEAS Data Platform · Materials Science Database

Ba3Li3Zn8

Alexandria ALEX

Alex-ID: agm005683828 · Space group: Immm (#71)

Basic Information

Formula
Ba3Li3Zn8
Alex-ID
agm005683828
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
338.35
ų
Cell a
4.6584
Å
Cell b
9.8737
Å
Cell c
9.1603
Å
α angle
122.61
°
β angle
104.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li3Zn8
Ba
3.00 · 21.4%
Li
3.00 · 21.4%
Zn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-23.6660
eV
Raw total energy
-23.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

BaZn2 LiZn BaZn

Computed at

2023-06-29 10:49:07.574743

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: agm005683828).

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 agm005683828
data_agm005683828
_cell_length_a     4.65836
_cell_length_b     9.87369
_cell_length_c     9.16026
_cell_angle_alpha  122.61162
_cell_angle_beta   104.73035
_cell_angle_gamma  90.00000
_cell_volume       338.34755
_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 0.50000 0.00000 1.00000
  Ba2 Ba 0.20699 0.20699 0.41398 1.00000
  Ba3 Ba 0.79301 0.79301 0.58602 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.79708 0.00000 1.00000
  Li3 Li 1.00000 0.20292 1.00000 1.00000
  Zn1 Zn 0.36812 0.08585 0.73623 1.00000
  Zn2 Zn 0.63188 0.91415 0.26377 1.00000
  Zn3 Zn 0.36812 0.65038 0.73623 1.00000
  Zn4 Zn 0.63188 0.34962 0.26377 1.00000
  Zn5 Zn 0.16329 0.81718 0.32658 1.00000
  Zn6 Zn 0.83671 0.18282 0.67342 1.00000
  Zn7 Zn 0.16329 0.50939 0.32658 1.00000
  Zn8 Zn 0.83671 0.49061 0.67342 1.00000
Get direct link