Basic Information
Formula
Nd6RhAu7
MP-ID
mp-3295477
Elements
3
Sites
14
Density
11.6771
g/cm³
Volume
333.77
ų
Cell a
8.2668
Å
Cell b
8.2668
Å
Cell c
8.2668
Å
α Angle
114.36
°
β Angle
114.36
°
γ Angle
114.36
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.74 | 6.9473 | 1.4 | (1,0,-1) |
| 20.93 | 4.2445 | 4.9 | (1,-1,1) |
| 20.93 | 4.2445 | 2.4 | (1,1,-1) |
| 22.16 | 4.0111 | 1.8 | (2,-1,-1) |
| 24.58 | 3.6220 | 5.3 | (2,0,-1) |
| 30.67 | 2.9153 | 29.0 | (2,-1,-2) |
| 30.67 | 2.9153 | 2.4 | (2,1,-2) |
| 30.77 | 2.9058 | 6.9 | (1,1,0) |
| 33.33 | 2.6882 | 8.8 | (1,1,-3) |
| 33.33 | 2.6882 | 4.4 | (3,-1,-1) |
| 33.43 | 2.6808 | 6.9 | (2,0,0) |
| 34.15 | 2.6259 | 100.0 | (3,-1,-2) |
| 35.82 | 2.5071 | 31.2 | (3,0,-2) |
| 35.91 | 2.5010 | 94.7 | (2,1,-1) |
| 40.39 | 2.2331 | 1.9 | (3,-2,-2) |
| 40.47 | 2.2288 | 19.8 | (3,0,-1) |
| 42.52 | 2.1260 | 2.9 | (1,-3,3) |
| 42.52 | 2.1260 | 5.8 | (3,1,-3) |
| 42.60 | 2.1223 | 1.8 | (2,2,-2) |
| 44.57 | 2.0329 | 3.2 | (2,-4,1) |
| 44.57 | 2.0329 | 4.1 | (4,-1,-2) |
| 44.65 | 2.0297 | 2.5 | (2,-1,-3) |
| 44.65 | 2.0297 | 3.8 | (3,1,-2) |
| 47.17 | 1.9269 | 7.6 | (4,-1,-3) |
Energy Properties
Formation Energy/atom
-0.90323
eV/atom
Energy/atom
-40.52745
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.5274
eV/atom
Volume/atom
23.84
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Au-rich Multi-Component
Matrix Element
Au · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295477
Reference Citation
The crystal structure and related material properties of Nd6RhAu7 were obtained from the Materials Project database (MP-ID: mp-3295477, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Nd6RhAu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26674979
_cell_length_b 8.26675061
_cell_length_c 8.26675041
_cell_angle_alpha 114.36377957
_cell_angle_beta 114.36377531
_cell_angle_gamma 114.36378366
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6RhAu7
_chemical_formula_sum 'Nd6 Rh1 Au7'
_cell_volume 333.77180453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.73639447 0.61625908 0.98599735 1.0
Nd Nd1 1 0.98599735 0.73639447 0.61625908 1.0
Nd Nd2 1 0.61625908 0.98599735 0.73639447 1.0
Nd Nd3 1 0.26360553 0.38374092 0.01400265 1.0
Nd Nd4 1 0.01400265 0.26360553 0.38374092 1.0
Nd Nd5 1 0.38374092 0.01400265 0.26360553 1.0
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.56797109 0.23368939 0.07043617 1.0
Au Au8 1 0.07043617 0.56797109 0.23368939 1.0
Au Au9 1 0.23368939 0.07043617 0.56797109 1.0
Au Au10 1 0.43202891 0.76631061 0.92956383 1.0
Au Au11 1 0.92956383 0.43202891 0.76631061 1.0
Au Au12 1 0.76631061 0.92956383 0.43202891 1.0
Au Au13 1 0.50000000 0.50000000 0.50000000 1.0
