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Li2Zn4Ir3

Alexandria ALEX

Alex-ID: agm005674499 · Space group: P-1 (#2)

Basic Information

Formula
Li2Zn4Ir3
Alex-ID
agm005674499
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.44
ų
Cell a
5.1316
Å
Cell b
7.1250
Å
Cell c
6.9859
Å
α angle
99.32
°
β angle
96.56
°
γ angle
93.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn4Ir3
Li
4.00 · 22.2%
Zn
8.00 · 44.4%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-0.1928
eV/atom
Corrected total energy
-74.5181
eV
Raw total energy
-74.5180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
12.2063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1094_spg2

Decomposition

LiZn4Ir3 LiZn2Ir LiIr3

Computed at

2023-06-27 09:06:26.185330

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: agm005674499).

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 agm005674499
data_agm005674499
_cell_length_a     5.13158
_cell_length_b     7.12502
_cell_length_c     6.98592
_cell_angle_alpha  99.32169
_cell_angle_beta   96.56019
_cell_angle_gamma  93.86602
_cell_volume       249.43625
_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 0.73991 0.49140 0.44626 1.00000
  Li2 Li 0.53569 0.26815 0.11410 1.00000
  Li3 Li 0.26009 0.50860 0.55374 1.00000
  Li4 Li 0.46431 0.73185 0.88590 1.00000
  Zn1 Zn 0.06711 0.81714 0.46477 1.00000
  Zn2 Zn 0.19436 0.93892 0.11216 1.00000
  Zn3 Zn 0.93289 0.18286 0.53523 1.00000
  Zn4 Zn 0.80564 0.06108 0.88784 1.00000
  Zn5 Zn 0.82591 0.59755 0.11930 1.00000
  Zn6 Zn 0.41847 0.16632 0.45076 1.00000
  Zn7 Zn 0.17409 0.40245 0.88070 1.00000
  Zn8 Zn 0.58153 0.83368 0.54924 1.00000
  Ir1 Ir 0.93812 0.70994 0.78857 1.00000
  Ir2 Ir 0.29104 0.05051 0.77398 1.00000
  Ir3 Ir 0.06188 0.29006 0.21143 1.00000
  Ir4 Ir 0.70896 0.94949 0.22602 1.00000
  Ir5 Ir 0.34308 0.62170 0.22104 1.00000
  Ir6 Ir 0.65692 0.37830 0.77896 1.00000
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