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Nb2InH6

Alexandria ALEX

Alex-ID: agm097785181 · Space group: Pm (#6)

Basic Information

Formula
Nb2InH6
Alex-ID
agm097785181
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
82.32
ų
Cell a
3.3258
Å
Cell b
3.3608
Å
Cell c
7.3777
Å
α angle
90.07
°
β angle
93.38
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2InH6
Nb
2.00 · 22.2%
In
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-43.1664
eV
Raw total energy
-43.1664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6314_spg25

Decomposition

InH2 NbH2

Computed at

2025-04-29 17:44:05

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: agm097785181).

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 agm097785181
data_agm097785181
_cell_length_a     3.32584
_cell_length_b     3.36080
_cell_length_c     7.37770
_cell_angle_alpha  90.07194
_cell_angle_beta   93.37517
_cell_angle_gamma  90.03418
_cell_volume       82.32105
_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 0.18252 0.27728 0.17514 1.00000
  Nb2 Nb 0.74458 0.77797 0.45856 1.00000
  In1 In 0.94529 0.77620 0.85471 1.00000
  H1 H 0.64902 0.27617 0.03065 1.00000
  H2 H 0.12025 0.27913 0.43557 1.00000
  H3 H 0.25987 0.77950 0.59646 1.00000
  H4 H 0.66996 0.27764 0.30882 1.00000
  H5 H 0.71277 0.27839 0.59945 1.00000
  H6 H 0.21574 0.77772 0.29065 1.00000
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