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LiNbH6

Alexandria ALEX

Alex-ID: agm079291129 · Space group: Pm (#6)

Basic Information

Formula
LiNbH6
Alex-ID
agm079291129
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
60.82
ų
Cell a
2.9861
Å
Cell b
4.9671
Å
Cell c
5.3175
Å
α angle
72.48
°
β angle
55.87
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbH6
Li
1.00 · 12.5%
Nb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.2218
eV/atom
Corrected total energy
-33.1961
eV
Raw total energy
-33.1961
eV

Electronic Structure

Indirect band gap
0.9762
eV
Direct band gap
1.9736
eV
DOS at Fermi level
-0.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

LiNbH6

Computed at

2025-06-26 01:49:28

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: agm079291129).

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 agm079291129
data_agm079291129
_cell_length_a     2.98606
_cell_length_b     4.96712
_cell_length_c     5.31747
_cell_angle_alpha  72.47582
_cell_angle_beta   55.86762
_cell_angle_gamma  89.97758
_cell_volume       60.81772
_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
  Li1 Li 0.25472 0.38747 0.18307 1.00000
  Nb1 Nb 0.02078 0.97749 0.91670 1.00000
  H1 H 0.25753 0.96902 0.18031 1.00000
  H2 H 0.78654 0.19761 0.65054 1.00000
  H3 H 0.00367 0.33220 0.93398 1.00000
  H4 H 0.68414 0.63680 0.25329 1.00000
  H5 H 0.61615 0.98007 0.32118 1.00000
  H6 H 0.62648 0.76935 0.81093 1.00000
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