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La2AlInGe

Alexandria ALEX

Alex-ID: agm005000779 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La2AlInGe
Alex-ID
agm005000779
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
277.17
ų
Cell a
4.7768
Å
Cell b
7.3701
Å
Cell c
7.9137
Å
α angle
95.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AlInGe
La
4.00 · 40.0%
Al
2.00 · 20.0%
In
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.5515
eV/atom
Corrected total energy
-47.4902
eV
Raw total energy
-47.4902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
3.5413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1541_spg11

Decomposition

La3(AlGe)2 La3In5 LaAlGe

Computed at

2022-07-03 22:18:04.703027

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: agm005000779).

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 agm005000779
data_agm005000779
_cell_length_a     4.77677
_cell_length_b     7.37007
_cell_length_c     7.91371
_cell_angle_alpha  95.81968
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.16699
_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 0.75000 0.84198 0.55593 1.00000
  La2 La 0.75000 0.74666 0.01944 1.00000
  La3 La 0.25000 0.15802 0.44407 1.00000
  La4 La 0.25000 0.25334 0.98056 1.00000
  Al1 Al 0.25000 0.56181 0.67577 1.00000
  Al2 Al 0.75000 0.43819 0.32423 1.00000
  In1 In 0.25000 0.63971 0.29912 1.00000
  In2 In 0.75000 0.36029 0.70088 1.00000
  Ge1 Ge 0.25000 0.88673 0.80042 1.00000
  Ge2 Ge 0.75000 0.11327 0.19958 1.00000
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