Basic Information
Formula
NdCu5
MP-ID
mp-1140
Elements
2
Sites
6
Density
8.4796
g/cm³
Volume
90.47
ų
Cell a
5.0672
Å
Cell b
5.0672
Å
Cell c
4.0684
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.85 | 4.0684 | 4.2 | (0,0,0,1) |
| 29.95 | 2.9835 | 42.4 | (1,0,-1,1) |
| 35.43 | 2.5336 | 19.9 | (1,1,-2,0) |
| 35.43 | 2.5336 | 9.9 | (2,-1,-1,0) |
| 41.14 | 2.1942 | 34.3 | (2,0,-2,0) |
| 42.01 | 2.1507 | 100.0 | (2,-1,-1,1) |
| 44.54 | 2.0342 | 27.2 | (0,0,0,2) |
| 47.06 | 1.9312 | 9.7 | (2,0,-2,1) |
| 58.16 | 1.5862 | 13.8 | (2,-1,-1,2) |
| 60.26 | 1.5359 | 11.6 | (3,-1,-2,1) |
| 62.23 | 1.4917 | 19.3 | (2,0,-2,2) |
| 63.61 | 1.4628 | 1.7 | (0,3,-3,0) |
| 63.61 | 1.4628 | 3.5 | (3,0,-3,0) |
| 68.12 | 1.3765 | 7.4 | (0,3,-3,1) |
| 68.12 | 1.3765 | 14.8 | (3,0,-3,1) |
| 73.02 | 1.2957 | 3.3 | (1,0,-1,3) |
| 74.97 | 1.2668 | 15.9 | (4,-2,-2,0) |
| 80.30 | 1.1956 | 13.7 | (2,-1,-1,3) |
| 80.95 | 1.1876 | 5.2 | (3,0,-3,2) |
| 82.77 | 1.1660 | 1.6 | (1,3,-4,1) |
| 82.77 | 1.1660 | 3.2 | (4,-1,-3,1) |
| 83.87 | 1.1536 | 1.3 | (2,0,-2,3) |
| 89.29 | 1.0971 | 3.5 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
-0.16186
eV/atom
Energy/atom
-14.10386
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1039
eV/atom
Volume/atom
15.08
ų
c/a Ratio
0.8029
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
101.881
GPa
GVRH
36.160
GPa
Young's Modulus E
97.004
GPa
Poisson Ratio ν
0.341
Pugh Ratio K/G
2.818
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.076
Lame λ
77.774
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.877
Family
Cu-based Alloy
Matrix Element
Cu · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1140
Reference Citation
The crystal structure and related material properties of NdCu5 were obtained from the Materials Project database (MP-ID: mp-1140, 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_NdCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06720535
_cell_length_b 5.06720556
_cell_length_c 4.06838753
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999859
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCu5
_chemical_formula_sum 'Nd1 Cu5'
_cell_volume 90.46695632
_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 -0.00000000 -0.00000000 -0.00000000 1.0
Cu Cu1 1 0.33333300 0.66666700 0.00000000 1.0
Cu Cu2 1 0.66666700 0.33333300 0.00000000 1.0
Cu Cu3 1 0.50000000 -0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 -0.00000000 0.50000000 0.50000000 1.0
