Navigation

HEAS Data Platform · Materials Science Database

Sr2LiTiH6

Alexandria ALEX

Alex-ID: agm007603849 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2LiTiH6
Alex-ID
agm007603849
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
124.02
ų
Cell a
5.4038
Å
Cell b
5.4038
Å
Cell c
4.9039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiTiH6
Sr
2.00 · 20.0%
Li
1.00 · 10.0%
Ti
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-0.4327
eV/atom
Corrected total energy
-36.9528
eV
Raw total energy
-36.9528
eV

Electronic Structure

Indirect band gap
0.3510
eV
Direct band gap
0.4961
eV
DOS at Fermi level
0.5622
Total magnetisation
3.0075
μB

Additional Information

Prototype ID

ABC2D6_0_spg164

Decomposition

SrH2 SrLiH3 Ti TiH2

Computed at

2024-02-08 06:25:39

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: agm007603849).

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 agm007603849
data_agm007603849
_cell_length_a     5.40383
_cell_length_b     5.40383
_cell_length_c     4.90389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       124.01528
_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
  Sr1 Sr 0.66667 0.33333 0.74489 1.00000
  Sr2 Sr 0.33333 0.66667 0.25511 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83608 0.67216 0.24839 1.00000
  H2 H 0.32784 0.16392 0.24839 1.00000
  H3 H 0.83608 0.16392 0.24839 1.00000
  H4 H 0.67216 0.83608 0.75161 1.00000
  H5 H 0.16392 0.83608 0.75161 1.00000
  H6 H 0.16392 0.32784 0.75161 1.00000
Get direct link