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LiScTi

Alexandria ALEX

Alex-ID: agm003095620 · Space group: Cm (#8)

Basic Information

Formula
LiScTi
Alex-ID
agm003095620
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.26
ų
Cell a
7.6592
Å
Cell b
5.6534
Å
Cell c
5.6534
Å
α angle
148.51
°
β angle
112.58
°
γ angle
67.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScTi
Sc
2.00 · 33.3%
Li
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
0.2186
eV/atom
Corrected total energy
-30.9690
eV
Raw total energy
-30.9690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.3505
Total magnetisation
0.5920
μB

Additional Information

Prototype ID

ABC_2239_spg12

Decomposition

Li Sc Ti

Computed at

2023-03-26 04:49:20.959206

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: agm003095620).

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 agm003095620
data_agm003095620
_cell_length_a     7.65918
_cell_length_b     5.65341
_cell_length_c     5.65341
_cell_angle_alpha  148.50613
_cell_angle_beta   112.58062
_cell_angle_gamma  67.41938
_cell_volume       117.26497
_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
  Sc1 Sc 0.39833 0.05625 0.94375 1.00000
  Sc2 Sc 0.84315 0.05545 0.94455 1.00000
  Li1 Li 0.49832 0.75076 0.24924 1.00000
  Li2 Li 0.19828 0.39622 0.60378 1.00000
  Ti1 Ti 0.72887 0.35668 0.64332 1.00000
  Ti2 Ti 0.03603 0.72656 0.27344 1.00000
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