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LaTiGe

Alexandria ALEX

Alex-ID: agm005649215 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaTiGe
Alex-ID
agm005649215
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.52
ų
Cell a
4.1587
Å
Cell b
4.1587
Å
Cell c
8.7495
Å
α angle
103.75
°
β angle
103.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTiGe
La
2.00 · 33.3%
Ti
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.6047
eV/atom
Corrected total energy
-38.5078
eV
Raw total energy
-38.5078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
5.6004
Total magnetisation
3.2731
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

La4Ge3 Ti5Ge3 Ti

Computed at

2023-06-18 13:04:20.955772

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: agm005649215).

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 agm005649215
data_agm005649215
_cell_length_a     4.15867
_cell_length_b     4.15867
_cell_length_c     8.74948
_cell_angle_alpha  103.74802
_cell_angle_beta   103.74805
_cell_angle_gamma  90.00000
_cell_volume       142.51614
_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 0.67345 0.67345 0.34689 1.00000
  La2 La 0.32655 0.32655 0.65311 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.11131 0.11131 0.22263 1.00000
  Ge2 Ge 0.88869 0.88869 0.77737 1.00000
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