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Nb3Rh4Au

Alexandria ALEX

Alex-ID: agm006072015 · Space group: Pmma (#51)

Basic Information

Formula
Nb3Rh4Au
Alex-ID
agm006072015
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
254.52
ų
Cell a
4.8538
Å
Cell b
5.7405
Å
Cell c
9.1347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Rh4Au
Au
2.00 · 12.5%
Nb
6.00 · 37.5%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.3721
eV/atom
Corrected total energy
-131.7385
eV
Raw total energy
-131.7384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
12.5253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

NbRh2 NbRh NbRhAu

Computed at

2023-09-30 17:56:29.688989

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: agm006072015).

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 agm006072015
data_agm006072015
_cell_length_a     4.85376
_cell_length_b     5.74049
_cell_length_c     9.13469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00012
_cell_volume       254.51934
_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
  Au1 Au 1.00000 0.50000 1.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 1.00000 1.00000 1.00000 1.00000
  Nb2 Nb 1.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.62998 1.00000 0.75000 1.00000
  Nb4 Nb 0.37002 0.00000 0.25000 1.00000
  Nb5 Nb 0.65336 0.50000 0.75000 1.00000
  Nb6 Nb 0.34664 0.50000 0.25000 1.00000
  Rh1 Rh 0.50000 0.75278 0.00000 1.00000
  Rh2 Rh 0.50000 0.75278 0.50000 1.00000
  Rh3 Rh 0.50000 0.24722 0.00000 1.00000
  Rh4 Rh 0.50000 0.24722 0.50000 1.00000
  Rh5 Rh 0.14772 0.74762 0.75000 1.00000
  Rh6 Rh 0.85228 0.74762 0.25000 1.00000
  Rh7 Rh 0.85228 0.25238 0.25000 1.00000
  Rh8 Rh 0.14772 0.25238 0.75000 1.00000
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