Navigation

HEAS Data Platform · Materials Science Database

Li5Zn5Ir2

Alexandria ALEX

Alex-ID: agm005656219 · Space group: C2/m (#12)

Basic Information

Formula
Li5Zn5Ir2
Alex-ID
agm005656219
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.50
ų
Cell a
4.3832
Å
Cell b
4.3832
Å
Cell c
11.6832
Å
α angle
79.11
°
β angle
79.11
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Zn5Ir2
Li
5.00 · 41.7%
Zn
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.2122
eV/atom
Corrected total energy
-36.2282
eV
Raw total energy
-36.2282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

LiZn2Ir Li3Zn2Ir LiZn

Computed at

2023-06-19 02:42:57.371157

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: agm005656219).

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 agm005656219
data_agm005656219
_cell_length_a     4.38323
_cell_length_b     4.38322
_cell_length_c     11.68321
_cell_angle_alpha  79.11041
_cell_angle_beta   79.11041
_cell_angle_gamma  59.88450
_cell_volume       189.49562
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.29438 0.29438 0.10136 1.00000
  Li3 Li 0.21942 0.21942 0.32686 1.00000
  Li4 Li 0.78058 0.78058 0.67314 1.00000
  Li5 Li 0.70562 0.70562 0.89864 1.00000
  Zn1 Zn 0.85678 0.85678 0.43441 1.00000
  Zn2 Zn 0.41240 0.41240 0.78690 1.00000
  Zn3 Zn 0.58760 0.58760 0.21310 1.00000
  Zn4 Zn 0.14322 0.14322 0.56559 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.08101 0.08101 0.78468 1.00000
  Ir2 Ir 0.91899 0.91899 0.21532 1.00000
Get direct link