Navigation

HEAS Data Platform · Materials Science Database

Li8(CaZn)3

Alexandria ALEX

Alex-ID: agm005689435 · Space group: Immm (#71)

Basic Information

Formula
Li8(CaZn)3
Alex-ID
agm005689435
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
319.06
ų
Cell a
4.4472
Å
Cell b
8.8217
Å
Cell c
8.8217
Å
α angle
76.82
°
β angle
75.40
°
γ angle
75.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(CaZn)3
Li
8.00 · 57.1%
Ca
3.00 · 21.4%
Zn
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-25.8476
eV
Raw total energy
-25.8476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
7.7902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

LiCaZn Li

Computed at

2023-06-29 10:25:14.198090

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: agm005689435).

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 agm005689435
data_agm005689435
_cell_length_a     4.44720
_cell_length_b     8.82169
_cell_length_c     8.82169
_cell_angle_alpha  76.81654
_cell_angle_beta   75.40051
_cell_angle_gamma  75.40050
_cell_volume       319.06059
_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 0.61553 0.09326 0.67568 1.00000
  Li2 Li 0.38447 0.90674 0.32432 1.00000
  Li3 Li 0.61553 0.67568 0.09326 1.00000
  Li4 Li 0.38447 0.32432 0.90674 1.00000
  Li5 Li 0.83990 0.81201 0.50819 1.00000
  Li6 Li 0.16010 0.18799 0.49181 1.00000
  Li7 Li 0.83990 0.50819 0.81201 1.00000
  Li8 Li 0.16010 0.49181 0.18799 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.81006 0.18994 0.18994 1.00000
  Ca3 Ca 0.18994 0.81006 0.81006 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 1.00000 0.82787 0.17213 1.00000
  Zn3 Zn 0.00000 0.17213 0.82787 1.00000
Get direct link