Navigation

HEAS Data Platform · Materials Science Database

La3Si3Ge

Alexandria ALEX

Alex-ID: agm045794080 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
La3Si3Ge
Alex-ID
agm045794080
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
170.71
ų
Cell a
9.7087
Å
Cell b
9.7087
Å
Cell c
9.7087
Å
α angle
156.07
°
β angle
152.58
°
γ angle
36.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Si3Ge
La
3.00 · 42.9%
Si
3.00 · 42.9%
Ge
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.7246
eV/atom
Corrected total energy
-40.7410
eV
Raw total energy
-40.7410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

La3Si4 La10Si17 LaGe

Computed at

2025-05-28 18:36:30

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: agm045794080).

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 agm045794080
data_agm045794080
_cell_length_a     9.70869
_cell_length_b     9.70869
_cell_length_c     9.70869
_cell_angle_alpha  156.06783
_cell_angle_beta   152.58222
_cell_angle_gamma  36.70736
_cell_volume       170.71196
_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 0.31801 0.31801 0.00000 1.00000
  La2 La 0.68146 0.68146 0.00000 1.00000
  La3 La 0.50211 0.00211 0.50000 1.00000
  Si1 Si 0.14353 0.14353 0.00000 1.00000
  Si2 Si 0.85292 0.85292 0.00000 1.00000
  Si3 Si 0.06854 0.56854 0.50000 1.00000
  Ge1 Ge 0.93511 0.43511 0.50000 1.00000
Get direct link