Navigation

HEAS Data Platform · Materials Science Database

LaAlGe

Alexandria ALEX

Alex-ID: agm070538422 · Space group: I-4m2 (#119)

Basic Information

Formula
LaAlGe
Alex-ID
agm070538422
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
142.57
ų
Cell a
8.0991
Å
Cell b
8.0991
Å
Cell c
8.0991
Å
α angle
148.75
°
β angle
148.75
°
γ angle
44.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAlGe
La
2.00 · 33.3%
Al
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.6745
eV/atom
Corrected total energy
-30.6276
eV
Raw total energy
-30.6276
eV

Electronic Structure

Indirect band gap
0.0082
eV
Direct band gap
0.0850
eV
DOS at Fermi level
1.3220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_542_spg12

Decomposition

LaAlGe

Computed at

2025-04-15 16:23:44

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: agm070538422).

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 agm070538422
data_agm070538422
_cell_length_a     8.09911
_cell_length_b     8.09911
_cell_length_c     8.09911
_cell_angle_alpha  148.74663
_cell_angle_beta   148.74663
_cell_angle_gamma  44.78438
_cell_volume       142.56678
_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 0.75000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.83404 0.33404 0.50000 1.00000
  Al2 Al 0.66596 0.16596 0.50000 1.00000
  Ge1 Ge 0.91665 0.91665 0.00000 1.00000
  Ge2 Ge 0.08335 0.08335 0.00000 1.00000
Get direct link