Navigation

HEAS Data Platform · Materials Science Database

Sr2Li3TaH12

Alexandria ALEX

Alex-ID: agm006629282 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Li3TaH12
Alex-ID
agm006629282
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.56
ų
Cell a
6.1409
Å
Cell b
6.1409
Å
Cell c
6.1409
Å
α angle
60.49
°
β angle
60.49
°
γ angle
60.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li3TaH12
Sr
2.00 · 11.1%
Li
3.00 · 16.7%
Ta
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-0.2918
eV/atom
Corrected total energy
-65.1016
eV
Raw total energy
-65.1016
eV

Electronic Structure

Indirect band gap
0.6775
eV
Direct band gap
1.0411
eV
DOS at Fermi level
-0.0321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

Li3TaH8 LiH9 SrTaH6 SrLiH3

Computed at

2024-08-07 18:01:19.468764

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: agm006629282).

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 agm006629282
data_agm006629282
_cell_length_a     6.14088
_cell_length_b     6.14088
_cell_length_c     6.14088
_cell_angle_alpha  60.48913
_cell_angle_beta   60.48913
_cell_angle_gamma  60.48913
_cell_volume       165.55883
_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 0.39126 0.39126 0.39126 1.00000
  Sr2 Sr 0.60874 0.60874 0.60874 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76994 0.13079 0.76994 1.00000
  H2 H 0.13733 0.60780 0.13733 1.00000
  H3 H 0.60780 0.13733 0.13733 1.00000
  H4 H 0.13079 0.76994 0.76994 1.00000
  H5 H 0.13733 0.13733 0.60780 1.00000
  H6 H 0.76994 0.76994 0.13079 1.00000
  H7 H 0.23006 0.86921 0.23006 1.00000
  H8 H 0.86267 0.39220 0.86267 1.00000
  H9 H 0.39220 0.86267 0.86267 1.00000
  H10 H 0.86921 0.23006 0.23006 1.00000
  H11 H 0.86267 0.86267 0.39220 1.00000
  H12 H 0.23006 0.23006 0.86921 1.00000
Get direct link