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La6GaGe2

Alexandria ALEX

Alex-ID: agm005694298 · Space group: Immm (#71)

Basic Information

Formula
La6GaGe2
Alex-ID
agm005694298
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
552.57
ų
Cell a
8.9579
Å
Cell b
8.9579
Å
Cell c
8.9579
Å
α angle
107.76
°
β angle
108.81
°
γ angle
111.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6GaGe2
La
12.00 · 66.7%
Ga
2.00 · 11.1%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.5384
eV/atom
Corrected total energy
-93.3483
eV
Raw total energy
-93.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.9582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

La2Ga La4Ge3 La

Computed at

2023-07-07 06:43:30.134368

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: agm005694298).

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 agm005694298
data_agm005694298
_cell_length_a     8.95791
_cell_length_b     8.95791
_cell_length_c     8.95791
_cell_angle_alpha  107.75656
_cell_angle_beta   108.81470
_cell_angle_gamma  111.87100
_cell_volume       552.57099
_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 0.55927 0.73449 0.82478 1.00000
  La2 La 0.44073 0.26551 0.17522 1.00000
  La3 La 0.09029 0.26551 0.82478 1.00000
  La4 La 0.90971 0.73449 0.17522 1.00000
  La5 La 0.80269 0.74555 0.54824 1.00000
  La6 La 0.19731 0.25445 0.45176 1.00000
  La7 La 0.19731 0.74555 0.94286 1.00000
  La8 La 0.80269 0.25445 0.05714 1.00000
  La9 La 0.71100 0.38184 0.67083 1.00000
  La10 La 0.28900 0.61816 0.32917 1.00000
  La11 La 0.28900 0.95983 0.67083 1.00000
  La12 La 0.71100 0.04017 0.32917 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.38069 0.88069 1.00000
  Ge2 Ge 0.50000 0.61931 0.11931 1.00000
  Ge3 Ge 0.64059 1.00000 0.64059 1.00000
  Ge4 Ge 0.35941 0.00000 0.35941 1.00000
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