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Na2LiZn2

Alexandria ALEX

Alex-ID: agm002928811 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2LiZn2
Alex-ID
agm002928811
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.79
ų
Cell a
4.2992
Å
Cell b
4.2992
Å
Cell c
7.4540
Å
α angle
73.24
°
β angle
73.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiZn2
Na
2.00 · 40.0%
Zn
2.00 · 40.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2749
eV/atom
Formation energy
0.1642
eV/atom
Corrected total energy
-6.2875
eV
Raw total energy
-6.2875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

LiZn2 Na

Computed at

2017-06-21 13:11:10

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: agm002928811).

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 agm002928811
data_agm002928811
_cell_length_a     4.29921
_cell_length_b     4.29921
_cell_length_c     7.45395
_cell_angle_alpha  73.23875
_cell_angle_beta   73.23875
_cell_angle_gamma  90.00000
_cell_volume       125.79408
_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
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.41081 0.41081 0.17838 1.00000
  Zn2 Zn 0.58919 0.58919 0.82162 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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