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LiZn2(SnIr)2

Alexandria ALEX

Alex-ID: agm024347459 · Space group: R-3m (#166)

Basic Information

Formula
LiZn2(SnIr)2
Alex-ID
agm024347459
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.27
ų
Cell a
7.4922
Å
Cell b
7.4922
Å
Cell c
7.4922
Å
α angle
34.96
°
β angle
34.96
°
γ angle
34.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn2(SnIr)2
Li
1.00 · 14.3%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.2639
eV/atom
Corrected total energy
-32.0451
eV
Raw total energy
-32.0451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

LiZn2Ir Sn2Ir

Computed at

2025-05-19 11:04:22

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: agm024347459).

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 agm024347459
data_agm024347459
_cell_length_a     7.49220
_cell_length_b     7.49220
_cell_length_c     7.49220
_cell_angle_alpha  34.95718
_cell_angle_beta   34.95718
_cell_angle_gamma  34.95718
_cell_volume       123.26646
_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 0.00000 1.00000
  Zn1 Zn 0.13431 0.13431 0.13431 1.00000
  Zn2 Zn 0.86569 0.86569 0.86569 1.00000
  Sn1 Sn 0.60956 0.60956 0.60956 1.00000
  Sn2 Sn 0.39044 0.39044 0.39044 1.00000
  Ir1 Ir 0.74405 0.74405 0.74405 1.00000
  Ir2 Ir 0.25595 0.25595 0.25595 1.00000
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