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NbZn2InH6

Alexandria ALEX

Alex-ID: agm007679147 · Space group: R-3m (#166)

Basic Information

Formula
NbZn2InH6
Alex-ID
agm007679147
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.38
ų
Cell a
8.7876
Å
Cell b
8.7876
Å
Cell c
8.7876
Å
α angle
23.97
°
β angle
23.97
°
γ angle
23.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZn2InH6
Nb
1.00 · 10.0%
Zn
2.00 · 20.0%
In
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3372
eV/atom
Formation energy
0.2125
eV/atom
Corrected total energy
-32.7093
eV
Raw total energy
-32.7093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
3.4382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_453_spg148

Decomposition

ZnH2 NbH2 In

Computed at

2025-06-11 21:07:01

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: agm007679147).

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 agm007679147
data_agm007679147
_cell_length_a     8.78765
_cell_length_b     8.78765
_cell_length_c     8.78765
_cell_angle_alpha  23.96635
_cell_angle_beta   23.96635
_cell_angle_gamma  23.96635
_cell_volume       98.38108
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.24407 0.24407 0.24407 1.00000
  Zn2 Zn 0.75593 0.75593 0.75593 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  H1 H 0.93377 0.47958 0.47958 1.00000
  H2 H 0.47958 0.47958 0.93377 1.00000
  H3 H 0.52042 0.06623 0.52042 1.00000
  H4 H 0.06623 0.52042 0.52042 1.00000
  H5 H 0.52042 0.52042 0.06623 1.00000
  H6 H 0.47958 0.93377 0.47958 1.00000
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