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Nb3Rh4

Alexandria ALEX

Alex-ID: agm007934652 · Space group: P-1 (#2)

Basic Information

Formula
Nb3Rh4
Alex-ID
agm007934652
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.40
ų
Cell a
5.6023
Å
Cell b
6.3547
Å
Cell c
6.8949
Å
α angle
111.59
°
β angle
91.84
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Rh4
Nb
6.00 · 42.9%
Rh
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.4415
eV/atom
Corrected total energy
-125.4108
eV
Raw total energy
-125.4108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
11.2214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_213_spg2

Decomposition

NbRh2 NbRh

Computed at

2024-03-07 05:35:57.313858

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: agm007934652).

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 agm007934652
data_agm007934652
_cell_length_a     5.60231
_cell_length_b     6.35472
_cell_length_c     6.89491
_cell_angle_alpha  111.59129
_cell_angle_beta   91.84360
_cell_angle_gamma  103.17640
_cell_volume       220.40019
_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 0.58040 0.29082 0.43290 1.00000
  Nb2 Nb 0.13150 0.58822 0.86338 1.00000
  Nb3 Nb 0.27162 0.13596 0.72722 1.00000
  Nb4 Nb 0.41960 0.70918 0.56710 1.00000
  Nb5 Nb 0.86850 0.41178 0.13662 1.00000
  Nb6 Nb 0.72838 0.86404 0.27278 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.21905 0.86163 0.28972 1.00000
  Rh4 Rh 0.91969 0.71330 0.56706 1.00000
  Rh5 Rh 0.36067 0.42985 0.14340 1.00000
  Rh6 Rh 0.78095 0.13837 0.71028 1.00000
  Rh7 Rh 0.08031 0.28670 0.43294 1.00000
  Rh8 Rh 0.63933 0.57015 0.85660 1.00000
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