Navigation

HEAS Data Platform · Materials Science Database

Li5(CaZn2)2

Alexandria ALEX

Alex-ID: agm003364892 · Space group: Immm (#71)

Basic Information

Formula
Li5(CaZn2)2
Alex-ID
agm003364892
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.83
ų
Cell a
5.5163
Å
Cell b
6.9830
Å
Cell c
6.9839
Å
α angle
75.90
°
β angle
66.74
°
γ angle
66.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(CaZn2)2
Li
5.00 · 45.5%
Ca
2.00 · 18.2%
Zn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.1207
eV/atom
Corrected total energy
-20.0140
eV
Raw total energy
-20.0140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_152_spg71

Decomposition

CaZn LiCaZn Li2Zn

Computed at

2022-02-09 11:59:00.571172

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: agm003364892).

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 agm003364892
data_agm003364892
_cell_length_a     5.51634
_cell_length_b     6.98302
_cell_length_c     6.98391
_cell_angle_alpha  75.90393
_cell_angle_beta   66.73828
_cell_angle_gamma  66.73515
_cell_volume       225.83480
_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
  Li1 Li 0.25186 0.18584 0.81448 1.00000
  Li2 Li 0.74814 0.81416 0.18552 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.74782 0.18584 0.81448 1.00000
  Li5 Li 0.25218 0.81416 0.18552 1.00000
  Ca1 Ca 0.29145 0.70867 0.70843 1.00000
  Ca2 Ca 0.70855 0.29133 0.29157 1.00000
  Zn1 Zn 0.24069 0.10144 0.41719 1.00000
  Zn2 Zn 0.75931 0.89856 0.58281 1.00000
  Zn3 Zn 0.75991 0.58170 0.89848 1.00000
  Zn4 Zn 0.24009 0.41830 0.10152 1.00000
Get direct link