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LiCo2Ge2Rh

Alexandria ALEX

Alex-ID: agm046569963 · Space group: P-3m1 (#164)

Basic Information

Formula
LiCo2Ge2Rh
Alex-ID
agm046569963
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
73.21
ų
Cell a
4.0840
Å
Cell b
4.0840
Å
Cell c
5.0683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2Ge2Rh
Li
1.00 · 16.7%
Co
2.00 · 33.3%
Ge
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.3571
eV/atom
Corrected total energy
-34.8902
eV
Raw total energy
-34.8902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1543
eV
DOS at Fermi level
2.9599
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Li3(GeRh)2 LiGeRh2 Li(CoGe)6 Co

Computed at

2025-04-15 19:25:42

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: agm046569963).

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 agm046569963
data_agm046569963
_cell_length_a     4.08395
_cell_length_b     4.08395
_cell_length_c     5.06834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       73.20790
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66667 0.33333 0.80615 1.00000
  Co2 Co 0.33333 0.66667 0.19385 1.00000
  Ge1 Ge 0.66667 0.33333 0.28165 1.00000
  Ge2 Ge 0.33333 0.66667 0.71835 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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