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Li8CaZn2

Alexandria ALEX

Alex-ID: agm005873496 · Space group: I4/mmm (#139)

Basic Information

Formula
Li8CaZn2
Alex-ID
agm005873496
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
295.30
ų
Cell a
5.7011
Å
Cell b
5.7011
Å
Cell c
9.9397
Å
α angle
106.67
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8CaZn2
Li
8.00 · 72.7%
Ca
1.00 · 9.1%
Zn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2736
eV/atom
Formation energy
0.1875
eV/atom
Corrected total energy
-17.8066
eV
Raw total energy
-17.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1821_spg139

Decomposition

LiCaZn Li2Zn Li

Computed at

2023-10-20 16:15:18

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: agm005873496).

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 agm005873496
data_agm005873496
_cell_length_a     5.70106
_cell_length_b     5.70106
_cell_length_c     9.93969
_cell_angle_alpha  106.66542
_cell_angle_beta   106.66542
_cell_angle_gamma  90.00000
_cell_volume       295.29832
_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 0.90297 0.90294 0.31031 1.00000
  Li2 Li 0.09706 0.09703 0.68969 1.00000
  Li3 Li 0.59264 0.59266 0.68969 1.00000
  Li4 Li 0.59266 0.09706 0.68969 1.00000
  Li5 Li 0.40734 0.40736 0.31031 1.00000
  Li6 Li 0.40736 0.90297 0.31031 1.00000
  Li7 Li 0.90294 0.40734 0.31031 1.00000
  Li8 Li 0.09703 0.59264 0.68969 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
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