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Ba(Li5Zn)2

Alexandria ALEX

Alex-ID: agm005742002 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ba(Li5Zn)2
Alex-ID
agm005742002
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
562.44
ų
Cell a
7.5738
Å
Cell b
7.5738
Å
Cell c
9.8724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Li5Zn)2
Ba
2.00 · 7.7%
Li
20.00 · 76.9%
Zn
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.0391
eV/atom
Corrected total energy
-48.2519
eV
Raw total energy
-48.2519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
13.7926
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Li2Zn Ba Li

Computed at

2023-07-01 08:41:56.065759

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: agm005742002).

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 agm005742002
data_agm005742002
_cell_length_a     7.57383
_cell_length_b     7.57383
_cell_length_c     9.87244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.70396
_cell_volume       562.43951
_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 0.88849 0.11151 0.75000 1.00000
  Ba2 Ba 0.11151 0.88849 0.25000 1.00000
  Li1 Li 0.39833 0.10968 0.75000 1.00000
  Li2 Li 0.60167 0.89032 0.25000 1.00000
  Li3 Li 0.89032 0.60167 0.75000 1.00000
  Li4 Li 0.10968 0.39833 0.25000 1.00000
  Li5 Li 0.52099 0.75808 0.75000 1.00000
  Li6 Li 0.47901 0.24192 0.25000 1.00000
  Li7 Li 0.24192 0.47901 0.75000 1.00000
  Li8 Li 0.75808 0.52099 0.25000 1.00000
  Li9 Li 0.81264 0.18736 0.40574 1.00000
  Li10 Li 0.18736 0.81264 0.90574 1.00000
  Li11 Li 0.81264 0.18736 0.09426 1.00000
  Li12 Li 0.18736 0.81264 0.59426 1.00000
  Li13 Li 0.60728 0.39272 0.92293 1.00000
  Li14 Li 0.39272 0.60728 0.42293 1.00000
  Li15 Li 0.60728 0.39272 0.57707 1.00000
  Li16 Li 0.39272 0.60728 0.07707 1.00000
  Li17 Li 0.76076 0.76076 0.00000 1.00000
  Li18 Li 0.23924 0.23924 0.50000 1.00000
  Li19 Li 0.23924 0.23924 0.00000 1.00000
  Li20 Li 0.76076 0.76076 0.50000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.00000 0.50000 0.00000 1.00000
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