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LiTiAs2

Alexandria ALEX

Alex-ID: agm002848639 · Space group: I-42d (#122)

Basic Information

Formula
LiTiAs2
Alex-ID
agm002848639
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
192.37
ų
Cell a
5.2479
Å
Cell b
5.2479
Å
Cell c
7.9095
Å
α angle
70.63
°
β angle
70.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiAs2
As
4.00 · 50.0%
Li
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5296
eV/atom
Formation energy
-0.1845
eV/atom
Corrected total energy
-39.6917
eV
Raw total energy
-39.6917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

TiAs2 TiAs Li2As

Computed at

2016-03-14 14:35:24

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: agm002848639).

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 agm002848639
data_agm002848639
_cell_length_a     5.24794
_cell_length_b     5.24794
_cell_length_c     7.90954
_cell_angle_alpha  70.62511
_cell_angle_beta   70.62511
_cell_angle_gamma  90.00000
_cell_volume       192.37360
_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
  As1 As 0.65955 0.12500 0.25000 1.00000
  As2 As 0.09045 0.62500 0.25000 1.00000
  As3 As 0.37500 0.34045 0.75000 1.00000
  As4 As 0.87500 0.90955 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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