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Li7La3Ge4

Alexandria ALEX

Alex-ID: agm005693764 · Space group: C2/m (#12)

Basic Information

Formula
Li7La3Ge4
Alex-ID
agm005693764
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.28
ų
Cell a
4.6425
Å
Cell b
8.7424
Å
Cell c
8.7754
Å
α angle
58.15
°
β angle
74.66
°
γ angle
74.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7La3Ge4
Li
7.00 · 50.0%
La
3.00 · 21.4%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.5316
eV/atom
Corrected total energy
-54.0904
eV
Raw total energy
-54.0904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1569
eV
DOS at Fermi level
2.7984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

Li4La3Ge4 Li17Ge4 LiLaGe

Computed at

2023-06-29 17:16:32.579641

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: agm005693764).

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 agm005693764
data_agm005693764
_cell_length_a     4.64250
_cell_length_b     8.74242
_cell_length_c     8.77540
_cell_angle_alpha  58.14687
_cell_angle_beta   74.66168
_cell_angle_gamma  74.60239
_cell_volume       288.28430
_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 0.33304 0.82259 0.51134 1.00000
  Li2 Li 0.51456 0.17579 0.79509 1.00000
  Li3 Li 0.85463 0.33975 0.95098 1.00000
  Li4 Li 0.66696 0.17741 0.48866 1.00000
  Li5 Li 0.14536 0.66025 0.04902 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.48544 0.82421 0.20491 1.00000
  La1 La 0.27103 0.23417 0.22376 1.00000
  La2 La 0.72897 0.76583 0.77624 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.63865 0.50862 0.21407 1.00000
  Ge2 Ge 0.36135 0.49138 0.78593 1.00000
  Ge3 Ge 0.86683 0.94444 0.32191 1.00000
  Ge4 Ge 0.13317 0.05556 0.67809 1.00000
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