Navigation

HEAS Data Platform · Materials Science Database

LiErCoGe2

Alexandria ALEX

Alex-ID: agm005016757 · Space group: I-4m2 (#119)

Basic Information

Formula
LiErCoGe2
Alex-ID
agm005016757
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
82.20
ų
Cell a
4.0102
Å
Cell b
4.0102
Å
Cell c
5.8452
Å
α angle
110.06
°
β angle
110.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiErCoGe2
Li
1.00 · 20.0%
Er
1.00 · 20.0%
Co
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.5091
eV/atom
Corrected total energy
-25.3809
eV
Raw total energy
-25.3809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
3.2207
Total magnetisation
0.5617
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li4Er3Ge4 Li8Ge3 Er5(Co2Ge5)2 Er(CoGe)2

Computed at

2022-07-04 11:47:47.483318

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: agm005016757).

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 agm005016757
data_agm005016757
_cell_length_a     4.01020
_cell_length_b     4.01020
_cell_length_c     5.84523
_cell_angle_alpha  110.06169
_cell_angle_beta   110.06169
_cell_angle_gamma  90.00000
_cell_volume       82.19907
_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 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62354 0.62354 0.24707 1.00000
  Ge2 Ge 0.37646 0.37646 0.75293 1.00000
Get direct link