Navigation

HEAS Data Platform · Materials Science Database

Li2GeIr

Alexandria ALEX

Alex-ID: agm005677537 · Space group: Imma (#74)

Basic Information

Formula
Li2GeIr
Alex-ID
agm005677537
Elements
3
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
220.60
ų
Cell a
5.0966
Å
Cell b
5.0757
Å
Cell c
8.5275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2GeIr
Li
8.00 · 50.0%
Ge
4.00 · 25.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.3444
eV/atom
Corrected total energy
-74.7348
eV
Raw total energy
-74.7348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
6.3035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4453_spg9

Decomposition

Li2GeIr

Computed at

2023-07-12 05:03:01.352000

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: agm005677537).

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 agm005677537
data_agm005677537
_cell_length_a     5.09663
_cell_length_b     5.07573
_cell_length_c     8.52755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.60043
_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 0.74983 0.24972 0.00512 1.00000
  Li2 Li 0.75017 0.74972 0.99488 1.00000
  Li3 Li 0.25017 0.75028 0.50512 1.00000
  Li4 Li 0.24983 0.25028 0.49488 1.00000
  Li5 Li 0.25017 0.75028 0.99488 1.00000
  Li6 Li 0.24983 0.25028 0.00512 1.00000
  Li7 Li 0.74983 0.24972 0.49488 1.00000
  Li8 Li 0.75017 0.74972 0.50512 1.00000
  Ge1 Ge 0.00047 0.05278 0.25000 1.00000
  Ge2 Ge 0.49953 0.55278 0.75000 1.00000
  Ge3 Ge 0.99953 0.94722 0.75000 1.00000
  Ge4 Ge 0.50047 0.44722 0.25000 1.00000
  Ir1 Ir 0.50045 0.94533 0.25000 1.00000
  Ir2 Ir 0.99955 0.44533 0.75000 1.00000
  Ir3 Ir 0.49955 0.05467 0.75000 1.00000
  Ir4 Ir 0.00045 0.55467 0.25000 1.00000
Get direct link