Basic Information
Formula
NdPd
MP-ID
mp-999336
Elements
2
Sites
4
Density
8.5617
g/cm³
Volume
97.23
ų
Cell a
3.8904
Å
Cell b
4.6364
Å
Cell c
5.7319
Å
α Angle
90.00
°
β Angle
70.13
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.44 | 5.3907 | 8.8 | (0,0,1) |
| 25.34 | 3.5151 | 13.7 | (0,1,1) |
| 31.13 | 2.8728 | 100.0 | (1,1,1) |
| 31.14 | 2.8722 | 99.8 | (1,1,0) |
| 33.24 | 2.6953 | 60.2 | (0,0,2) |
| 33.95 | 2.6406 | 20.2 | (1,0,2) |
| 33.97 | 2.6391 | 20.2 | (1,0,-1) |
| 38.64 | 2.3302 | 35.8 | (0,1,2) |
| 38.85 | 2.3182 | 64.5 | (0,2,0) |
| 39.26 | 2.2945 | 67.8 | (1,1,2) |
| 39.28 | 2.2936 | 67.7 | (1,1,-1) |
| 42.45 | 2.1296 | 1.5 | (0,2,1) |
| 46.70 | 1.9452 | 38.1 | (2,0,1) |
| 50.81 | 1.7969 | 1.0 | (0,0,3) |
| 52.03 | 1.7576 | 33.7 | (0,2,2) |
| 52.36 | 1.7473 | 6.0 | (1,1,3) |
| 52.38 | 1.7466 | 6.0 | (1,1,-2) |
| 52.53 | 1.7421 | 11.7 | (1,2,2) |
| 52.54 | 1.7417 | 11.7 | (1,2,-1) |
| 53.86 | 1.7022 | 1.9 | (2,1,2) |
| 53.88 | 1.7017 | 1.9 | (2,1,0) |
| 54.79 | 1.6755 | 11.3 | (0,1,3) |
| 58.50 | 1.5777 | 11.8 | (2,0,3) |
| 58.53 | 1.5769 | 11.8 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.81561
eV/atom
Energy/atom
-5.78963
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.0343
eV/atom
Volume/atom
24.31
ų
c/a Ratio
1.4734
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
73.810
GPa
GVRH
25.201
GPa
Young's Modulus E
67.878
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.929
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.357
Lame λ
57.009
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Nd · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999336
Reference Citation
The crystal structure and related material properties of NdPd were obtained from the Materials Project database (MP-ID: mp-999336, 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_NdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89036429
_cell_length_b 4.63635991
_cell_length_c 5.73191295
_cell_angle_alpha 89.99999996
_cell_angle_beta 70.13005063
_cell_angle_gamma 89.99999988
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPd
_chemical_formula_sum 'Nd2 Pd2'
_cell_volume 97.23225057
_cell_formula_units_Z 2
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 0.13650790 0.75000000 0.72698207 1.0
Nd Nd1 1 0.86349211 0.25000000 0.27301792 1.0
Pd Pd2 1 0.41478187 0.75000000 0.17063396 1.0
Pd Pd3 1 0.58521812 0.25000000 0.82936605 1.0
