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La6Si2GeCl3

Alexandria ALEX

Alex-ID: agm034791274 · Space group: C2/m (#12)

Basic Information

Formula
La6Si2GeCl3
Alex-ID
agm034791274
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.77
ų
Cell a
9.6249
Å
Cell b
9.6249
Å
Cell c
8.5777
Å
α angle
78.81
°
β angle
101.19
°
γ angle
153.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Si2GeCl3
La
6.00 · 50.0%
Si
2.00 · 16.7%
Ge
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.4357
eV/atom
Corrected total energy
-66.0176
eV
Raw total energy
-66.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_255_spg12

Decomposition

La5Si3 La3SiCl3 La2GeCl LaSi

Computed at

2025-02-28 19:57:28

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: agm034791274).

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 agm034791274
data_agm034791274
_cell_length_a     9.62486
_cell_length_b     9.62486
_cell_length_c     8.57772
_cell_angle_alpha  78.80503
_cell_angle_beta   101.19497
_cell_angle_gamma  153.71959
_cell_volume       344.76778
_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 0.33581 0.66419 0.90476 1.00000
  La2 La 0.67063 0.32937 0.57420 1.00000
  La3 La 0.66419 0.33581 0.09524 1.00000
  La4 La 0.00467 0.99533 0.24374 1.00000
  La5 La 0.99533 0.00467 0.75626 1.00000
  La6 La 0.32937 0.67063 0.42580 1.00000
  Si1 Si 0.83324 0.16676 0.66623 1.00000
  Si2 Si 0.16676 0.83324 0.33377 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.83391 0.16609 0.16625 1.00000
  Cl3 Cl 0.16609 0.83391 0.83375 1.00000
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