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Li4Y3Ge4

Alexandria ALEX

Alex-ID: agm005706492 · Space group: Immm (#71)

Basic Information

Formula
Li4Y3Ge4
Alex-ID
agm005706492
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.54
ų
Cell a
4.3205
Å
Cell b
6.7375
Å
Cell c
8.2059
Å
α angle
114.24
°
β angle
105.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Y3Ge4
Li
4.00 · 36.4%
Y
3.00 · 27.3%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6788
eV/atom
Corrected total energy
-52.9809
eV
Raw total energy
-52.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Li4Y3Ge4

Computed at

2023-06-29 20:38:29.688303

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: agm005706492).

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 agm005706492
data_agm005706492
_cell_length_a     4.32052
_cell_length_b     6.73748
_cell_length_c     8.20593
_cell_angle_alpha  114.23784
_cell_angle_beta   105.26334
_cell_angle_gamma  90.00000
_cell_volume       208.53835
_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 0.32772 0.13738 0.65544 1.00000
  Li2 Li 0.67228 0.48194 0.34456 1.00000
  Li3 Li 0.67228 0.86262 0.34456 1.00000
  Li4 Li 0.32772 0.51806 0.65544 1.00000
  Y1 Y 0.12862 0.12862 0.25724 1.00000
  Y2 Y 0.87138 0.87138 0.74276 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.21430 0.71430 0.42859 1.00000
  Ge2 Ge 0.78570 0.28570 0.57141 1.00000
  Ge3 Ge 0.50000 0.81041 0.00000 1.00000
  Ge4 Ge 0.50000 0.18959 1.00000 1.00000
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