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Li3Zn6Ir

Alexandria ALEX

Alex-ID: agm003581237 · Space group: Immm (#71)

Basic Information

Formula
Li3Zn6Ir
Alex-ID
agm003581237
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.56
ų
Cell a
4.3731
Å
Cell b
6.7094
Å
Cell c
6.7094
Å
α angle
60.36
°
β angle
71.04
°
γ angle
71.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Zn6Ir
Li
3.00 · 30.0%
Zn
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.1411
eV/atom
Corrected total energy
-23.6829
eV
Raw total energy
-23.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1200
eV
DOS at Fermi level
2.7432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_649_spg71

Decomposition

LiZn2Ir LiZn2

Computed at

2022-03-29 18:02:46.720533

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: agm003581237).

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 agm003581237
data_agm003581237
_cell_length_a     4.37311
_cell_length_b     6.70935
_cell_length_c     6.70935
_cell_angle_alpha  60.35899
_cell_angle_beta   71.04339
_cell_angle_gamma  71.04339
_cell_volume       158.55651
_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 0.12318 0.37644 0.37644 1.00000
  Li2 Li 0.87682 0.62356 0.62356 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.62535 0.05639 0.68872 1.00000
  Zn2 Zn 0.37465 0.31128 0.94361 1.00000
  Zn3 Zn 0.37465 0.94361 0.31128 1.00000
  Zn4 Zn 0.62535 0.68872 0.05639 1.00000
  Zn5 Zn 0.24180 0.75790 0.75790 1.00000
  Zn6 Zn 0.75820 0.24210 0.24210 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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