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Li4Zn5Ir2

Alexandria ALEX

Alex-ID: agm005669397 · Space group: C2/m (#12)

Basic Information

Formula
Li4Zn5Ir2
Alex-ID
agm005669397
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.08
ų
Cell a
5.1762
Å
Cell b
5.1762
Å
Cell c
6.8004
Å
α angle
90.56
°
β angle
90.56
°
γ angle
62.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn5Ir2
Li
4.00 · 36.4%
Zn
5.00 · 45.5%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-34.3670
eV
Raw total energy
-34.3670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
3.8141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_450_spg12

Decomposition

LiZn2Ir Li3Zn2Ir LiZn

Computed at

2023-06-22 01:11:24.360533

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: agm005669397).

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 agm005669397
data_agm005669397
_cell_length_a     5.17620
_cell_length_b     5.17620
_cell_length_c     6.80039
_cell_angle_alpha  90.56053
_cell_angle_beta   90.56096
_cell_angle_gamma  62.14294
_cell_volume       161.07842
_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 0.31873 0.31874 0.49221 1.00000
  Li2 Li 0.68127 0.68126 0.50779 1.00000
  Li3 Li 0.63809 0.63810 0.86671 1.00000
  Li4 Li 0.36191 0.36190 0.13329 1.00000
  Zn1 Zn 0.64017 0.13217 0.82203 1.00000
  Zn2 Zn 0.35983 0.86783 0.17797 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.13216 0.64017 0.82203 1.00000
  Zn5 Zn 0.86784 0.35983 0.17797 1.00000
  Ir1 Ir 0.13922 0.13922 0.82819 1.00000
  Ir2 Ir 0.86078 0.86078 0.17181 1.00000
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