Navigation

HEAS Data Platform · Materials Science Database

Li5(CaZn6)2

Alexandria ALEX

Alex-ID: agm005679406 · Space group: R-3m (#166)

Basic Information

Formula
Li5(CaZn6)2
Alex-ID
agm005679406
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
317.13
ų
Cell a
6.8575
Å
Cell b
6.8575
Å
Cell c
6.8575
Å
α angle
83.76
°
β angle
83.76
°
γ angle
83.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(CaZn6)2
Li
5.00 · 26.3%
Ca
2.00 · 10.5%
Zn
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-32.7986
eV
Raw total energy
-32.7986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Li3Zn4 Li2CaZn9 CaZn2

Computed at

2023-06-25 22:26:21.295553

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: agm005679406).

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 agm005679406
data_agm005679406
_cell_length_a     6.85752
_cell_length_b     6.85751
_cell_length_c     6.85752
_cell_angle_alpha  83.75589
_cell_angle_beta   83.75589
_cell_angle_gamma  83.75588
_cell_volume       317.12644
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.90441 0.90441 0.90441 1.00000
  Li5 Li 0.09559 0.09559 0.09559 1.00000
  Ca1 Ca 0.65417 0.65417 0.65417 1.00000
  Ca2 Ca 0.34583 0.34583 0.34583 1.00000
  Zn1 Zn 0.29485 0.70515 0.00000 1.00000
  Zn2 Zn 0.70515 1.00000 0.29485 1.00000
  Zn3 Zn 1.00000 0.29485 0.70515 1.00000
  Zn4 Zn 0.70515 0.29485 1.00000 1.00000
  Zn5 Zn 0.29485 0.00000 0.70515 1.00000
  Zn6 Zn 0.00000 0.70515 0.29485 1.00000
  Zn7 Zn 0.34771 0.34771 0.84608 1.00000
  Zn8 Zn 0.34771 0.84608 0.34771 1.00000
  Zn9 Zn 0.84608 0.34771 0.34771 1.00000
  Zn10 Zn 0.65229 0.15392 0.65229 1.00000
  Zn11 Zn 0.65229 0.65229 0.15392 1.00000
  Zn12 Zn 0.15392 0.65229 0.65229 1.00000
Get direct link