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Ba3Li8Zn3

Alexandria ALEX

Alex-ID: agm005695490 · Space group: Immm (#71)

Basic Information

Formula
Ba3Li8Zn3
Alex-ID
agm005695490
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
389.98
ų
Cell a
5.0269
Å
Cell b
9.2782
Å
Cell c
9.2782
Å
α angle
73.20
°
β angle
74.28
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li8Zn3
Ba
3.00 · 21.4%
Li
8.00 · 57.1%
Zn
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.0368
eV/atom
Corrected total energy
-25.4294
eV
Raw total energy
-25.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
9.3115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Li2Zn Ba Li

Computed at

2023-06-29 10:17:28.843942

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: agm005695490).

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 agm005695490
data_agm005695490
_cell_length_a     5.02689
_cell_length_b     9.27816
_cell_length_c     9.27816
_cell_angle_alpha  73.20487
_cell_angle_beta   74.28225
_cell_angle_gamma  74.28224
_cell_volume       389.97795
_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 0.50000 1.00000
  Ba2 Ba 0.83321 0.16679 0.16679 1.00000
  Ba3 Ba 0.16679 0.83321 0.83321 1.00000
  Li1 Li 0.59988 0.11261 0.68763 1.00000
  Li2 Li 0.40012 0.88739 0.31237 1.00000
  Li3 Li 0.59988 0.68763 0.11261 1.00000
  Li4 Li 0.40012 0.31237 0.88739 1.00000
  Li5 Li 0.81602 0.85035 0.51761 1.00000
  Li6 Li 0.18398 0.14965 0.48239 1.00000
  Li7 Li 0.81602 0.51761 0.85035 1.00000
  Li8 Li 0.18398 0.48239 0.14965 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 1.00000 0.75651 0.24349 1.00000
  Zn3 Zn 0.00000 0.24349 0.75651 1.00000
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