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BaLi4Zn

Alexandria ALEX

Alex-ID: agm003756751 · Space group: C2/c (#15)

Basic Information

Formula
BaLi4Zn
Alex-ID
agm003756751
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
304.50
ų
Cell a
8.2813
Å
Cell b
5.4254
Å
Cell c
8.0159
Å
α angle
82.37
°
β angle
121.15
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi4Zn
Ba
2.00 · 16.7%
Li
8.00 · 66.7%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-21.8398
eV
Raw total energy
-21.8398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
9.4791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1405_spg2

Decomposition

Li2Zn Ba Li

Computed at

2022-04-18 15:21:09.224104

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: agm003756751).

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 agm003756751
data_agm003756751
_cell_length_a     8.28133
_cell_length_b     5.42539
_cell_length_c     8.01588
_cell_angle_alpha  82.36704
_cell_angle_beta   121.14631
_cell_angle_gamma  90.01014
_cell_volume       304.50363
_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 0.81284 0.75001 0.99982 1.00000
  Ba2 Ba 0.18716 0.24999 0.00018 1.00000
  Li1 Li 0.46501 0.25104 0.77058 1.00000
  Li2 Li 0.69462 0.24901 0.22909 1.00000
  Li3 Li 0.53499 0.74896 0.22942 1.00000
  Li4 Li 0.30538 0.75099 0.77091 1.00000
  Li5 Li 0.87501 0.91286 0.57357 1.00000
  Li6 Li 0.30146 0.58729 0.42649 1.00000
  Li7 Li 0.12499 0.08714 0.42643 1.00000
  Li8 Li 0.69854 0.41271 0.57351 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
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