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La6InGa2

Alexandria ALEX

Alex-ID: agm005702397 · Space group: Immm (#71)

Basic Information

Formula
La6InGa2
Alex-ID
agm005702397
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
581.59
ų
Cell a
9.1198
Å
Cell b
9.1198
Å
Cell c
9.1198
Å
α angle
105.32
°
β angle
111.30
°
γ angle
111.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6InGa2
La
12.00 · 66.7%
In
2.00 · 11.1%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.3807
eV/atom
Corrected total energy
-83.6393
eV
Raw total energy
-83.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.1759
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

La5Ga3 La5In3 La3In

Computed at

2023-07-07 05:35:58.322583

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: agm005702397).

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 agm005702397
data_agm005702397
_cell_length_a     9.11978
_cell_length_b     9.11978
_cell_length_c     9.11978
_cell_angle_alpha  105.31680
_cell_angle_beta   111.30496
_cell_angle_gamma  111.87065
_cell_volume       581.59462
_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 0.53947 0.72104 0.81843 1.00000
  La2 La 0.46053 0.27896 0.18157 1.00000
  La3 La 0.09740 0.27896 0.81843 1.00000
  La4 La 0.90260 0.72104 0.18157 1.00000
  La5 La 0.79939 0.75470 0.55409 1.00000
  La6 La 0.20061 0.24530 0.44591 1.00000
  La7 La 0.20061 0.75470 0.95531 1.00000
  La8 La 0.79939 0.24530 0.04469 1.00000
  La9 La 0.70689 0.38186 0.67497 1.00000
  La10 La 0.29311 0.61814 0.32503 1.00000
  La11 La 0.29311 0.96809 0.67497 1.00000
  La12 La 0.70689 0.03191 0.32503 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.38072 0.88072 1.00000
  Ga2 Ga 0.50000 0.61928 0.11928 1.00000
  Ga3 Ga 0.64626 1.00000 0.64626 1.00000
  Ga4 Ga 0.35374 0.00000 0.35374 1.00000
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