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Nb4Mo3RhN8

Alexandria ALEX

Alex-ID: agm047343880 · Space group: C2/m (#12)

Basic Information

Formula
Nb4Mo3RhN8
Alex-ID
agm047343880
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.15
ų
Cell a
6.3168
Å
Cell b
6.3168
Å
Cell c
5.8615
Å
α angle
60.48
°
β angle
60.48
°
γ angle
64.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Mo3RhN8
Nb
4.00 · 25.0%
Mo
3.00 · 18.8%
Rh
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3982
eV/atom
Formation energy
-0.5041
eV/atom
Corrected total energy
-151.8095
eV
Raw total energy
-151.8095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6246
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Mo15N16 MoRh3 MoN2 Nb5N6

Computed at

2024-10-22 18:36:20.370120

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: agm047343880).

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 agm047343880
data_agm047343880
_cell_length_a     6.31677
_cell_length_b     6.31677
_cell_length_c     5.86155
_cell_angle_alpha  60.47641
_cell_angle_beta   60.47641
_cell_angle_gamma  64.06967
_cell_volume       171.15080
_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 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  N1 N 0.24917 0.74877 0.75484 1.00000
  N2 N 0.24672 0.24672 0.75781 1.00000
  N3 N 0.25121 0.25121 0.24398 1.00000
  N4 N 0.74877 0.24917 0.75484 1.00000
  N5 N 0.25123 0.75083 0.24516 1.00000
  N6 N 0.74879 0.74879 0.75602 1.00000
  N7 N 0.75328 0.75328 0.24219 1.00000
  N8 N 0.75083 0.25123 0.24516 1.00000
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