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La2TiGe6

Alexandria ALEX

Alex-ID: agm005809431 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
La2TiGe6
Alex-ID
agm005809431
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
189.18
ų
Cell a
6.4441
Å
Cell b
6.4441
Å
Cell c
6.4439
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TiGe6
La
2.00 · 22.2%
Ti
1.00 · 11.1%
Ge
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.5394
eV/atom
Corrected total energy
-50.3081
eV
Raw total energy
-50.3081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7518
Total magnetisation
-0.0037
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

La4Ge7 LaTiGe3 Ge

Computed at

2023-07-12 23:08:34.881734

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: agm005809431).

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 agm005809431
data_agm005809431
_cell_length_a     6.44411
_cell_length_b     6.44411
_cell_length_c     6.44394
_cell_angle_alpha  59.99073
_cell_angle_beta   59.99074
_cell_angle_gamma  59.99474
_cell_volume       189.18402
_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 0.24998 0.24998 0.24981 1.00000
  La2 La 0.75002 0.75002 0.75019 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.21360 0.21360 0.78616 1.00000
  Ge2 Ge 0.21362 0.78633 0.21364 1.00000
  Ge3 Ge 0.78638 0.21367 0.78636 1.00000
  Ge4 Ge 0.78633 0.21362 0.21364 1.00000
  Ge5 Ge 0.21367 0.78638 0.78636 1.00000
  Ge6 Ge 0.78640 0.78640 0.21384 1.00000
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