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NaLiTiCl6

Alexandria ALEX

Alex-ID: agm005100476 · Space group: P312 (#149)

Basic Information

Formula
NaLiTiCl6
Alex-ID
agm005100476
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
218.07
ų
Cell a
6.1555
Å
Cell b
6.3959
Å
Cell c
6.3959
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiTiCl6
Na
1.00 · 11.1%
Li
1.00 · 11.1%
Ti
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-2.0512
eV/atom
Corrected total energy
-37.1114
eV
Raw total energy
-37.1114
eV

Electronic Structure

Indirect band gap
2.1871
eV
Direct band gap
2.2156
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TiCl4 NaCl LiCl

Computed at

2022-08-09 02:02:26.840044

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: agm005100476).

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 agm005100476
data_agm005100476
_cell_length_a     6.15546
_cell_length_b     6.39586
_cell_length_c     6.39586
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.06624
_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
  Na1 Na 0.00000 0.33333 0.66667 1.00000
  Li1 Li 0.50000 0.66667 0.33333 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.72136 0.70725 0.68950 1.00000
  Cl2 Cl 0.72136 0.31050 0.01775 1.00000
  Cl3 Cl 0.72136 0.98225 0.29275 1.00000
  Cl4 Cl 0.27864 0.31050 0.29275 1.00000
  Cl5 Cl 0.27864 0.70725 0.01775 1.00000
  Cl6 Cl 0.27864 0.98225 0.68950 1.00000
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