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Nb2PdRh3

Alexandria ALEX

Alex-ID: agm003416637 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nb2PdRh3
Alex-ID
agm003416637
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
209.70
ų
Cell a
5.6669
Å
Cell b
7.0258
Å
Cell c
7.0258
Å
α angle
131.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2PdRh3
Nb
4.00 · 33.3%
Pd
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3616
eV/atom
Formation energy
-0.1175
eV/atom
Corrected total energy
-96.1836
eV
Raw total energy
-96.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_395_spg20

Decomposition

NbRh2 NbPd2

Computed at

2022-02-13 15:46:14.614889

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: agm003416637).

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 agm003416637
data_agm003416637
_cell_length_a     5.66695
_cell_length_b     7.02583
_cell_length_c     7.02583
_cell_angle_alpha  131.44041
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.70052
_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 0.76938 0.19300 0.45103 1.00000
  Nb2 Nb 0.26938 0.54897 0.80700 1.00000
  Nb3 Nb 0.26938 0.80700 0.54897 1.00000
  Nb4 Nb 0.76938 0.45103 0.19300 1.00000
  Pd1 Pd 0.58138 0.93204 0.93204 1.00000
  Pd2 Pd 0.08138 0.06796 0.06796 1.00000
  Rh1 Rh 0.51744 0.21985 0.77695 1.00000
  Rh2 Rh 0.01744 0.22305 0.78015 1.00000
  Rh3 Rh 0.41285 0.37567 0.37567 1.00000
  Rh4 Rh 0.91285 0.62433 0.62433 1.00000
  Rh5 Rh 0.01744 0.78015 0.22305 1.00000
  Rh6 Rh 0.51744 0.77695 0.21985 1.00000
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