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Nb6In2HN

Alexandria ALEX

Alex-ID: agm007244898 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Nb6In2HN
Alex-ID
agm007244898
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
158.66
ų
Cell a
6.0767
Å
Cell b
6.0767
Å
Cell c
6.0767
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6In2HN
Nb
6.00 · 60.0%
In
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.3084
eV/atom
Corrected total energy
-80.2335
eV
Raw total energy
-80.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
9.7871
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Nb7In Nb3H2 Nb2N In

Computed at

2024-05-09 21:53:55.447708

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: agm007244898).

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 agm007244898
data_agm007244898
_cell_length_a     6.07665
_cell_length_b     6.07665
_cell_length_c     6.07665
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       158.66410
_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 0.25406 0.25406 0.74594 1.00000
  Nb2 Nb 0.25406 0.74594 0.74594 1.00000
  Nb3 Nb 0.25406 0.74594 0.25406 1.00000
  Nb4 Nb 0.74594 0.25406 0.74594 1.00000
  Nb5 Nb 0.74594 0.25406 0.25406 1.00000
  Nb6 Nb 0.74594 0.74594 0.25406 1.00000
  In1 In 0.25000 0.25000 0.25000 1.00000
  In2 In 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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