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Nb(InH4)3

Alexandria ALEX

Alex-ID: agm006401465 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Nb(InH4)3
Alex-ID
agm006401465
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
317.82
ų
Cell a
7.8581
Å
Cell b
7.8581
Å
Cell c
7.8581
Å
α angle
56.81
°
β angle
56.81
°
γ angle
56.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(InH4)3
Nb
2.00 · 6.3%
In
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
0.1071
eV/atom
Corrected total energy
-111.0832
eV
Raw total energy
-111.0832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_3_spg161

Decomposition

InH10 InH2 NbH2

Computed at

2024-10-21 18:11:18.109199

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: agm006401465).

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 agm006401465
data_agm006401465
_cell_length_a     7.85807
_cell_length_b     7.85807
_cell_length_c     7.85807
_cell_angle_alpha  56.80678
_cell_angle_beta   56.80678
_cell_angle_gamma  56.80678
_cell_volume       317.82282
_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 0.05529 0.05529 0.05529 1.00000
  Nb2 Nb 0.55529 0.55529 0.55529 1.00000
  In1 In 0.54776 0.03674 0.29983 1.00000
  In2 In 0.04776 0.79983 0.53674 1.00000
  In3 In 0.79983 0.53674 0.04776 1.00000
  In4 In 0.29983 0.54776 0.03674 1.00000
  In5 In 0.03674 0.29983 0.54776 1.00000
  In6 In 0.53674 0.04776 0.79983 1.00000
  H1 H 0.05163 0.79151 0.11518 1.00000
  H2 H 0.21480 0.93416 0.22619 1.00000
  H3 H 0.03578 0.57598 0.01341 1.00000
  H4 H 0.87979 0.95118 0.33325 1.00000
  H5 H 0.37979 0.83325 0.45118 1.00000
  H6 H 0.53578 0.51341 0.07598 1.00000
  H7 H 0.71480 0.72619 0.43416 1.00000
  H8 H 0.01341 0.03578 0.57598 1.00000
  H9 H 0.55163 0.61518 0.29151 1.00000
  H10 H 0.93416 0.22619 0.21480 1.00000
  H11 H 0.83325 0.45118 0.37979 1.00000
  H12 H 0.29151 0.55163 0.61518 1.00000
  H13 H 0.07598 0.53578 0.51341 1.00000
  H14 H 0.79151 0.11518 0.05163 1.00000
  H15 H 0.33325 0.87979 0.95118 1.00000
  H16 H 0.43416 0.71480 0.72619 1.00000
  H17 H 0.72619 0.43416 0.71480 1.00000
  H18 H 0.51341 0.07598 0.53578 1.00000
  H19 H 0.61518 0.29151 0.55163 1.00000
  H20 H 0.95118 0.33325 0.87979 1.00000
  H21 H 0.45118 0.37979 0.83325 1.00000
  H22 H 0.11518 0.05163 0.79151 1.00000
  H23 H 0.22619 0.21480 0.93416 1.00000
  H24 H 0.57598 0.01341 0.03578 1.00000
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