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La3Ti

Alexandria ALEX

Alex-ID: agm005495565 · Space group: P6_3/mmc (#194)

Basic Information

Formula
La3Ti
Alex-ID
agm005495565
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
250.30
ų
Cell a
7.1787
Å
Cell b
7.1787
Å
Cell c
5.6084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ti
La
6.00 · 75.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2394
eV/atom
Formation energy
0.2394
eV/atom
Corrected total energy
-43.4392
eV
Raw total energy
-43.4392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
14.4643
Total magnetisation
2.2843
μB

Additional Information

Prototype ID

AB3_1048_spg63

Decomposition

Ti La

Computed at

2023-03-19 04:51:47.340200

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: agm005495565).

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 agm005495565
data_agm005495565
_cell_length_a     7.17867
_cell_length_b     7.17867
_cell_length_c     5.60842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       250.29878
_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 0.17616 0.35232 0.25000 1.00000
  La2 La 0.64768 0.82384 0.25000 1.00000
  La3 La 0.17616 0.82384 0.25000 1.00000
  La4 La 0.82384 0.64768 0.75000 1.00000
  La5 La 0.35232 0.17616 0.75000 1.00000
  La6 La 0.82384 0.17616 0.75000 1.00000
  Ti1 Ti 0.33333 0.66667 0.75000 1.00000
  Ti2 Ti 0.66667 0.33333 0.25000 1.00000
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