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Nb6Rh3N

Alexandria ALEX

Alex-ID: agm003580740 · Space group: C2/m (#12)

Basic Information

Formula
Nb6Rh3N
Alex-ID
agm003580740
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.18
ų
Cell a
7.5031
Å
Cell b
6.7853
Å
Cell c
6.7853
Å
α angle
47.58
°
β angle
45.56
°
γ angle
45.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6Rh3N
Nb
6.00 · 60.0%
Rh
3.00 · 30.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2917
eV/atom
Formation energy
-0.2828
eV/atom
Corrected total energy
-93.2531
eV
Raw total energy
-93.2531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.3186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_307_spg12

Decomposition

Nb2Rh NbRh Nb2N

Computed at

2022-03-30 08:32:09.217928

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: agm003580740).

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 agm003580740
data_agm003580740
_cell_length_a     7.50313
_cell_length_b     6.78533
_cell_length_c     6.78533
_cell_angle_alpha  47.58166
_cell_angle_beta   45.55770
_cell_angle_gamma  45.55770
_cell_volume       164.17841
_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 0.40446 0.16668 0.65892 1.00000
  Nb2 Nb 0.59554 0.34108 0.83332 1.00000
  Nb3 Nb 0.59554 0.83332 0.34108 1.00000
  Nb4 Nb 0.40446 0.65892 0.16668 1.00000
  Nb5 Nb 0.07867 0.75103 0.75103 1.00000
  Nb6 Nb 0.92133 0.24897 0.24897 1.00000
  Rh1 Rh 0.14317 0.34680 0.34680 1.00000
  Rh2 Rh 0.85683 0.65320 0.65320 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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