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Li2GeIr2

Alexandria ALEX

Alex-ID: agm005961925 · Space group: R-3m (#166)

Basic Information

Formula
Li2GeIr2
Alex-ID
agm005961925
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
66.64
ų
Cell a
4.1642
Å
Cell b
5.0489
Å
Cell c
4.1627
Å
α angle
114.35
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2GeIr2
Li
2.00 · 40.0%
Ge
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-27.5337
eV
Raw total energy
-27.5337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0871
eV
DOS at Fermi level
3.8047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_9_spg166

Decomposition

Li3(GeIr)2 LiIr3 LiIr

Computed at

2023-08-03 20:38:05.264181

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: agm005961925).

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 agm005961925
data_agm005961925
_cell_length_a     4.16421
_cell_length_b     5.04888
_cell_length_c     4.16266
_cell_angle_alpha  114.34736
_cell_angle_beta   120.01227
_cell_angle_gamma  90.00001
_cell_volume       66.64330
_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 0.19145 0.57269 0.38290 1.00000
  Li2 Li 0.80855 0.42731 0.61710 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39921 0.20265 0.79841 1.00000
  Ir2 Ir 0.60079 0.79735 0.20159 1.00000
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