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LiCa2TiO5

Alexandria ALEX

Alex-ID: agm005149767 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiCa2TiO5
Alex-ID
agm005149767
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
205.92
ų
Cell a
3.5543
Å
Cell b
6.4656
Å
Cell c
9.3196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2TiO5
Li
2.00 · 11.1%
Ca
4.00 · 22.2%
Ti
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-2.9975
eV/atom
Corrected total energy
-131.1636
eV
Raw total energy
-124.1407
eV

Electronic Structure

Indirect band gap
0.4669
eV
Direct band gap
0.5479
eV
DOS at Fermi level
-0.3158
Total magnetisation
2.0483
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Li2TiO3 LiO8 Ca2TiO4 CaO

Computed at

2023-01-09 14:35:37.490412

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: agm005149767).

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 agm005149767
data_agm005149767
_cell_length_a     3.55434
_cell_length_b     6.46557
_cell_length_c     9.31955
_cell_angle_alpha  89.99980
_cell_angle_beta   90.00000
_cell_angle_gamma  105.95407
_cell_volume       205.92206
_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 0.77543 0.55085 0.50725 1.00000
  Li2 Li 0.22458 0.44915 0.00725 1.00000
  Ca1 Ca 0.86990 0.73979 0.79696 1.00000
  Ca2 Ca 0.12844 0.25688 0.67663 1.00000
  Ca3 Ca 0.13010 0.26021 0.29695 1.00000
  Ca4 Ca 0.87156 0.74312 0.17664 1.00000
  Ti1 Ti 0.55123 0.10245 0.99042 1.00000
  Ti2 Ti 0.44877 0.89755 0.49040 1.00000
  O1 O 0.38395 0.76789 0.99852 1.00000
  O2 O 0.68366 0.36732 0.87210 1.00000
  O3 O 0.51582 0.03163 0.78874 1.00000
  O4 O 0.31120 0.62240 0.63975 1.00000
  O5 O 0.95577 0.91155 0.55360 1.00000
  O6 O 0.61605 0.23211 0.49851 1.00000
  O7 O 0.31635 0.63270 0.37210 1.00000
  O8 O 0.48418 0.96836 0.28876 1.00000
  O9 O 0.68880 0.37759 0.13976 1.00000
  O10 O 0.04422 0.08845 0.05360 1.00000
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