Basic Information
Formula
Nd2CuRu
MP-ID
mp-864837
Elements
3
Sites
4
Density
8.4164
g/cm³
Volume
89.40
ų
Cell a
5.0189
Å
Cell b
5.0189
Å
Cell c
5.0189
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.69 | 4.0979 | 1.4 | (1,1,1) |
| 25.09 | 3.5489 | 7.8 | (1,1,0) |
| 35.78 | 2.5095 | 100.0 | (2,1,1) |
| 44.20 | 2.0490 | 2.4 | (2,2,2) |
| 51.50 | 1.7745 | 17.5 | (2,2,0) |
| 58.12 | 1.5871 | 3.4 | (3,2,1) |
| 64.29 | 1.4488 | 35.3 | (3,3,2) |
| 75.82 | 1.2547 | 10.8 | (4,2,2) |
| 81.34 | 1.1830 | 1.7 | (4,3,3) |
| 86.78 | 1.1223 | 15.5 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.17880
eV/atom
Energy/atom
-23.95564
eV/atom
Energy above Hull
0.0299
eV/atom
Uncorrected Energy
-5.8987
eV/atom
Volume/atom
22.35
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
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
81.880
GPa
GVRH
29.061
GPa
Young's Modulus E
77.960
GPa
Poisson Ratio ν
0.341
Pugh Ratio K/G
2.818
Vickers Hardness Est.
1.273
GPa
Ductility
Brittle
Anisotropy
0.011
Lame λ
62.506
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0110
Homogeneous Poisson ν
0.3410
Debye Temperature
220.5
K
Sound Velocity
2,086.8
m/s
Homogeneity
0.3410
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-864837
Reference Citation
The crystal structure and related material properties of Nd2CuRu were obtained from the Materials Project database (MP-ID: mp-864837, 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_Nd2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01891807
_cell_length_b 5.01891807
_cell_length_c 5.01891807
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CuRu
_chemical_formula_sum 'Nd2 Cu1 Ru1'
_cell_volume 89.39543052
_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 0.75000000 0.75000000 0.75000000 1.0
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1.0
