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Nd8Rh3Au2

Alexandria ALEX

Alex-ID: agm005642750 · Space group: Cmmm (#65)

Basic Information

Formula
Nd8Rh3Au2
Alex-ID
agm005642750
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
368.07
ų
Cell a
5.0277
Å
Cell b
10.1807
Å
Cell c
8.8121
Å
α angle
125.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Rh3Au2
Nd
8.00 · 61.5%
Rh
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.4997
eV/atom
Corrected total energy
-73.2846
eV
Raw total energy
-73.2846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Nd5Rh3 Nd7Rh3 NdAu

Computed at

2023-06-16 07:05:38.201619

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: agm005642750).

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 agm005642750
data_agm005642750
_cell_length_a     5.02774
_cell_length_b     10.18066
_cell_length_c     8.81210
_cell_angle_alpha  125.31232
_cell_angle_beta   90.00046
_cell_angle_gamma  89.99998
_cell_volume       368.06584
_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 1.00000 0.61877 0.23753 1.00000
  Nd2 Nd 0.00000 0.38123 0.76247 1.00000
  Nd3 Nd 1.00000 0.11904 0.23816 1.00000
  Nd4 Nd 0.00000 0.88096 0.76184 1.00000
  Nd5 Nd 0.50000 0.63534 0.76189 1.00000
  Nd6 Nd 0.50000 0.12681 0.76200 1.00000
  Nd7 Nd 0.50000 0.87319 0.23800 1.00000
  Nd8 Nd 0.50000 0.36466 0.23811 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.25448 0.00007 1.00000
  Rh3 Rh 1.00000 0.74552 0.99993 1.00000
  Au1 Au 0.50000 0.25645 0.51347 1.00000
  Au2 Au 0.50000 0.74355 0.48653 1.00000
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