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LiCaZnGe2

Alexandria ALEX

Alex-ID: agm005016565 · Space group: I-4m2 (#119)

Basic Information

Formula
LiCaZnGe2
Alex-ID
agm005016565
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
96.95
ų
Cell a
4.2081
Å
Cell b
4.2081
Å
Cell c
6.2312
Å
α angle
109.73
°
β angle
109.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaZnGe2
Li
1.00 · 20.0%
Ca
1.00 · 20.0%
Zn
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4531
eV/atom
Corrected total energy
-16.6936
eV
Raw total energy
-16.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

LiCaZnGe2

Computed at

2022-07-04 11:42:10.656471

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: agm005016565).

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 agm005016565
data_agm005016565
_cell_length_a     4.20805
_cell_length_b     4.20805
_cell_length_c     6.23119
_cell_angle_alpha  109.73439
_cell_angle_beta   109.73439
_cell_angle_gamma  90.00000
_cell_volume       96.94698
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.61282 0.61282 0.22564 1.00000
  Ge2 Ge 0.38718 0.38718 0.77436 1.00000
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