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Sr2Li3NbH12

Alexandria ALEX

Alex-ID: agm006629155 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Li3NbH12
Alex-ID
agm006629155
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.77
ų
Cell a
6.1575
Å
Cell b
6.1575
Å
Cell c
6.1575
Å
α angle
60.45
°
β angle
60.45
°
γ angle
60.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li3NbH12
Sr
2.00 · 11.1%
Li
3.00 · 16.7%
Nb
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.2787
eV/atom
Corrected total energy
-63.0843
eV
Raw total energy
-63.0843
eV

Electronic Structure

Indirect band gap
0.7456
eV
Direct band gap
0.7456
eV
DOS at Fermi level
-0.0433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

LiH9 Sr2NbH8 LiH

Computed at

2024-08-13 22:24:40.010054

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: agm006629155).

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 agm006629155
data_agm006629155
_cell_length_a     6.15755
_cell_length_b     6.15755
_cell_length_c     6.15755
_cell_angle_alpha  60.45192
_cell_angle_beta   60.45192
_cell_angle_gamma  60.45192
_cell_volume       166.77192
_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 0.39101 0.39101 0.39101 1.00000
  Sr2 Sr 0.60899 0.60899 0.60899 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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76947 0.13153 0.76947 1.00000
  H2 H 0.13694 0.60667 0.13694 1.00000
  H3 H 0.60667 0.13694 0.13694 1.00000
  H4 H 0.13153 0.76947 0.76947 1.00000
  H5 H 0.13694 0.13694 0.60667 1.00000
  H6 H 0.76947 0.76947 0.13153 1.00000
  H7 H 0.23053 0.86847 0.23053 1.00000
  H8 H 0.86306 0.39333 0.86306 1.00000
  H9 H 0.39333 0.86306 0.86306 1.00000
  H10 H 0.86847 0.23053 0.23053 1.00000
  H11 H 0.86306 0.86306 0.39333 1.00000
  H12 H 0.23053 0.23053 0.86847 1.00000
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