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LiLa2TiCrO6

Alexandria ALEX

Alex-ID: agm005284874 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiLa2TiCrO6
Alex-ID
agm005284874
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
152.48
ų
Cell a
6.5719
Å
Cell b
6.0311
Å
Cell c
6.2885
Å
α angle
55.95
°
β angle
50.79
°
γ angle
56.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2TiCrO6
Li
1.00 · 9.1%
La
2.00 · 18.2%
Ti
1.00 · 9.1%
Cr
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2839
eV/atom
Formation energy
-3.0074
eV/atom
Corrected total energy
-92.1171
eV
Raw total energy
-85.8904
eV

Electronic Structure

Indirect band gap
0.1881
eV
Direct band gap
0.2618
eV
DOS at Fermi level
1.5721
Total magnetisation
5.0048
μB

Additional Information

Prototype ID

ABCD2E6_35_spg8

Decomposition

La2TiO5 LiCrO2 Li4TiO4 La2O3 Cr

Computed at

2024-10-15 18:40:44

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: agm005284874).

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 agm005284874
data_agm005284874
_cell_length_a     6.57186
_cell_length_b     6.03112
_cell_length_c     6.28848
_cell_angle_alpha  55.95419
_cell_angle_beta   50.79248
_cell_angle_gamma  56.71907
_cell_volume       152.48097
_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
  Li1 Li 0.09104 0.25467 0.06261 1.00000
  La1 La 0.33236 0.27928 0.29829 1.00000
  La2 La 0.75888 0.80821 0.77591 1.00000
  Ti1 Ti 0.99185 0.94199 0.00460 1.00000
  Cr1 Cr 0.50466 0.48773 0.51254 1.00000
  O1 O 0.63608 0.83661 0.23276 1.00000
  O2 O 0.91298 0.15882 0.67077 1.00000
  O3 O 0.21044 0.58042 0.89839 1.00000
  O4 O 0.09663 0.77663 0.30373 1.00000
  O5 O 0.73400 0.35604 0.14000 1.00000
  O6 O 0.35012 0.13865 0.73141 1.00000
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