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La6Si2Ge

Alexandria ALEX

Alex-ID: agm005694086 · Space group: Immm (#71)

Basic Information

Formula
La6Si2Ge
Alex-ID
agm005694086
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
532.29
ų
Cell a
8.8482
Å
Cell b
8.8482
Å
Cell c
8.8482
Å
α angle
107.18
°
β angle
109.21
°
γ angle
112.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Si2Ge
La
12.00 · 66.7%
Si
4.00 · 22.2%
Ge
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.5443
eV/atom
Corrected total energy
-99.8535
eV
Raw total energy
-99.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
17.9474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

La5Si2Ge La

Computed at

2023-07-09 14:10:11.589145

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: agm005694086).

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 agm005694086
data_agm005694086
_cell_length_a     8.84820
_cell_length_b     8.84820
_cell_length_c     8.84821
_cell_angle_alpha  107.17832
_cell_angle_beta   109.21497
_cell_angle_gamma  112.05770
_cell_volume       532.28600
_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 0.55388 0.73392 0.81997 1.00000
  La2 La 0.44612 0.26608 0.18003 1.00000
  La3 La 0.08605 0.26608 0.81997 1.00000
  La4 La 0.91395 0.73392 0.18003 1.00000
  La5 La 0.80000 0.75189 0.55189 1.00000
  La6 La 0.20000 0.24811 0.44811 1.00000
  La7 La 0.20000 0.75189 0.95189 1.00000
  La8 La 0.80000 0.24811 0.04811 1.00000
  La9 La 0.71329 0.38952 0.67623 1.00000
  La10 La 0.28671 0.61048 0.32377 1.00000
  La11 La 0.28671 0.96294 0.67623 1.00000
  La12 La 0.71329 0.03706 0.32377 1.00000
  Si1 Si 0.50000 0.38693 0.88693 1.00000
  Si2 Si 0.50000 0.61307 0.11307 1.00000
  Si3 Si 0.62231 1.00000 0.62231 1.00000
  Si4 Si 0.37769 0.00000 0.37769 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
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