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Nd5Rh4Au

Alexandria ALEX

Alex-ID: agm006118749 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd5Rh4Au
Alex-ID
agm006118749
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
229.59
ų
Cell a
3.5643
Å
Cell b
3.5643
Å
Cell c
18.0722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Rh4Au
Nd
5.00 · 50.0%
Rh
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.6662
eV/atom
Corrected total energy
-63.2068
eV
Raw total energy
-63.2068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.3102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Nd4Rh3Au NdRh

Computed at

2023-10-17 22:59:17

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: agm006118749).

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 agm006118749
data_agm006118749
_cell_length_a     3.56425
_cell_length_b     3.56425
_cell_length_c     18.07219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.58747
_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
  Nd1 Nd 0.50000 0.50000 0.11153 1.00000
  Nd2 Nd 0.50000 0.50000 0.30504 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.69496 1.00000
  Nd5 Nd 0.50000 0.50000 0.88847 1.00000
  Rh1 Rh 0.00000 0.00000 0.20491 1.00000
  Rh2 Rh 0.00000 1.00000 0.40187 1.00000
  Rh3 Rh 0.00000 0.00000 0.59813 1.00000
  Rh4 Rh 0.00000 1.00000 0.79509 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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