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LaGa3Ge

Alexandria ALEX

Alex-ID: agm005805597 · Space group: Cmcm (#63)

Basic Information

Formula
LaGa3Ge
Alex-ID
agm005805597
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.80
ų
Cell a
6.1851
Å
Cell b
6.5211
Å
Cell c
5.9966
Å
α angle
117.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGa3Ge
La
2.00 · 20.0%
Ga
6.00 · 60.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-41.5192
eV
Raw total energy
-41.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0812
eV
DOS at Fermi level
3.2364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7467_spg63

Decomposition

La3Ga11 LaGaGe Ge

Computed at

2023-07-07 15:58:20.166278

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: agm005805597).

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 agm005805597
data_agm005805597
_cell_length_a     6.18510
_cell_length_b     6.52110
_cell_length_c     5.99659
_cell_angle_alpha  117.36313
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.80245
_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
  La1 La 0.25000 0.48662 0.74324 1.00000
  La2 La 0.75000 0.51338 0.25676 1.00000
  Ga1 Ga 0.50005 0.99988 0.27203 1.00000
  Ga2 Ga 0.49995 0.00012 0.72797 1.00000
  Ga3 Ga 0.99995 0.99988 0.27203 1.00000
  Ga4 Ga 0.00005 0.00012 0.72797 1.00000
  Ga5 Ga 0.25000 0.23191 0.11604 1.00000
  Ga6 Ga 0.75000 0.76809 0.88396 1.00000
  Ge1 Ge 0.25000 0.67135 0.33562 1.00000
  Ge2 Ge 0.75000 0.32865 0.66438 1.00000
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