Navigation

HEAS Data Platform · Materials Science Database

Nb6HRh2N

Alexandria ALEX

Alex-ID: agm007259054 · Space group: Fm-3m (#225)

Basic Information

Formula
Nb6HRh2N
Alex-ID
agm007259054
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
147.92
ų
Cell a
5.9363
Å
Cell b
5.9363
Å
Cell c
5.9363
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6HRh2N
Nb
6.00 · 60.0%
H
1.00 · 10.0%
Rh
2.00 · 20.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
-0.3616
eV/atom
Corrected total energy
-89.9293
eV
Raw total energy
-89.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Nb2Rh NbRh NbH Nb2N

Computed at

2024-05-09 21:54:01.920064

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: agm007259054).

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 agm007259054
data_agm007259054
_cell_length_a     5.93628
_cell_length_b     5.93628
_cell_length_c     5.93628
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       147.92018
_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 0.25273 0.25273 0.74727 1.00000
  Nb2 Nb 0.25273 0.74727 0.74727 1.00000
  Nb3 Nb 0.25273 0.74727 0.25273 1.00000
  Nb4 Nb 0.74727 0.25273 0.74727 1.00000
  Nb5 Nb 0.74727 0.25273 0.25273 1.00000
  Nb6 Nb 0.74727 0.74727 0.25273 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.25000 0.25000 0.25000 1.00000
  Rh2 Rh 0.75000 0.75000 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
Get direct link