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Nb2Rh3

Alexandria ALEX

Alex-ID: agm007930482 · Space group: Fdd2 (#43)

Basic Information

Formula
Nb2Rh3
Alex-ID
agm007930482
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
158.40
ų
Cell a
5.3773
Å
Cell b
5.3773
Å
Cell c
7.1292
Å
α angle
80.73
°
β angle
80.73
°
γ angle
124.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Rh3
Nb
4.00 · 40.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.4051
eV/atom
Corrected total energy
-88.4390
eV
Raw total energy
-88.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.4338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_910_spg70

Decomposition

NbRh2 NbRh

Computed at

2024-03-07 05:09:54.361355

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: agm007930482).

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 agm007930482
data_agm007930482
_cell_length_a     5.37732
_cell_length_b     5.37732
_cell_length_c     7.12924
_cell_angle_alpha  80.72681
_cell_angle_beta   80.72681
_cell_angle_gamma  124.93426
_cell_volume       158.39960
_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 0.36301 0.53384 0.10805 1.00000
  Nb2 Nb 0.89165 0.22126 0.89180 1.00000
  Nb3 Nb 0.22126 0.89165 0.39180 1.00000
  Nb4 Nb 0.53384 0.36301 0.60805 1.00000
  Rh1 Rh 0.79266 0.43566 0.20399 1.00000
  Rh2 Rh 0.88930 0.74615 0.79609 1.00000
  Rh3 Rh 0.74615 0.88930 0.29609 1.00000
  Rh4 Rh 0.43566 0.79266 0.70399 1.00000
  Rh5 Rh 0.31310 0.06339 0.00007 1.00000
  Rh6 Rh 0.06339 0.31310 0.50007 1.00000
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