Navigation

HEAS Data Platform · Materials Science Database

Nb8InH6

Alexandria ALEX

Alex-ID: agm006635501 · Space group: P-3 (#147)

Basic Information

Formula
Nb8InH6
Alex-ID
agm006635501
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
183.71
ų
Cell a
8.5173
Å
Cell b
8.5173
Å
Cell c
2.9241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8InH6
Nb
8.00 · 53.3%
In
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-105.4658
eV
Raw total energy
-105.4658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

Nb3H2 In NbH

Computed at

2024-02-28 14:31:15.658363

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: agm006635501).

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 agm006635501
data_agm006635501
_cell_length_a     8.51735
_cell_length_b     8.51735
_cell_length_c     2.92410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.70952
_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
  Nb1 Nb 0.67104 0.67506 0.67918 1.00000
  Nb2 Nb 0.00402 0.32896 0.67918 1.00000
  Nb3 Nb 0.32494 0.99598 0.67918 1.00000
  Nb4 Nb 0.32896 0.32494 0.32082 1.00000
  Nb5 Nb 0.99598 0.67104 0.32082 1.00000
  Nb6 Nb 0.67506 0.00402 0.32082 1.00000
  Nb7 Nb 0.66667 0.33333 0.97821 1.00000
  Nb8 Nb 0.33333 0.66667 0.02179 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49710 0.90564 0.79342 1.00000
  H2 H 0.40854 0.50290 0.79342 1.00000
  H3 H 0.09436 0.59146 0.79342 1.00000
  H4 H 0.50290 0.09436 0.20658 1.00000
  H5 H 0.59146 0.49710 0.20658 1.00000
  H6 H 0.90564 0.40854 0.20658 1.00000
Get direct link