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Li7Zn2

Alexandria ALEX

Alex-ID: agm007787014 · Space group: P-3m1 (#164)

Basic Information

Formula
Li7Zn2
Alex-ID
agm007787014
Elements
2
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
151.46
ų
Cell a
4.5559
Å
Cell b
4.5559
Å
Cell c
8.4263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Zn2
Li
7.00 · 77.8%
Zn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.0812
eV/atom
Corrected total energy
-16.6839
eV
Raw total energy
-16.6839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2351
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B7_52_spg12

Decomposition

Li2Zn Li

Computed at

2024-05-04 11:41:30.463580

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: agm007787014).

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 agm007787014
data_agm007787014
_cell_length_a     4.55587
_cell_length_b     4.55587
_cell_length_c     8.42634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       151.46488
_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 0.33333 0.66667 0.60931 1.00000
  Li2 Li 0.66667 0.33333 0.39069 1.00000
  Li3 Li 0.33333 0.66667 0.94118 1.00000
  Li4 Li 0.66667 0.33333 0.05882 1.00000
  Li5 Li 0.00000 0.00000 0.82302 1.00000
  Li6 Li 0.00000 0.00000 0.17698 1.00000
  Li7 Li 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.27405 1.00000
  Zn2 Zn 0.66667 0.33333 0.72595 1.00000
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