Basic Information
Formula
NdInPd
MP-ID
mp-642019
Elements
3
Sites
9
Density
8.3057
g/cm³
Volume
219.21
ų
Cell a
8.1837
Å
Cell b
8.1837
Å
Cell c
3.7794
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.49 | 7.0873 | 1.2 | (1,0,-1,0) |
| 21.72 | 4.0919 | 1.7 | (2,-1,-1,0) |
| 23.54 | 3.7794 | 3.5 | (0,0,0,1) |
| 26.73 | 3.3349 | 2.3 | (1,0,-1,1) |
| 32.24 | 2.7764 | 100.0 | (2,-1,-1,1) |
| 33.45 | 2.6788 | 28.8 | (3,-1,-2,0) |
| 34.70 | 2.5851 | 49.4 | (2,0,-2,1) |
| 38.09 | 2.3624 | 65.5 | (3,0,-3,0) |
| 41.31 | 2.1855 | 23.9 | (3,-1,-2,1) |
| 45.27 | 2.0033 | 2.7 | (3,0,-3,1) |
| 46.18 | 1.9657 | 7.4 | (4,-1,-3,0) |
| 48.15 | 1.8897 | 17.3 | (0,0,0,2) |
| 50.74 | 1.7992 | 13.1 | (4,-2,-2,1) |
| 51.58 | 1.7718 | 1.9 | (4,0,-4,0) |
| 52.47 | 1.7439 | 2.3 | (4,-1,-3,1) |
| 56.61 | 1.6259 | 4.4 | (5,-2,-3,0) |
| 57.44 | 1.6043 | 3.0 | (4,0,-4,1) |
| 59.80 | 1.5466 | 1.5 | (5,-1,-4,0) |
| 59.90 | 1.5442 | 10.6 | (3,-1,-2,2) |
| 62.15 | 1.4936 | 29.0 | (5,-2,-3,1) |
| 62.99 | 1.4757 | 29.2 | (3,0,-3,2) |
| 65.18 | 1.4314 | 7.0 | (5,-1,-4,1) |
| 68.83 | 1.3640 | 4.6 | (6,-3,-3,0) |
| 68.93 | 1.3623 | 4.3 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.52809
eV/atom
Energy/atom
-4.76382
eV/atom
Energy above Hull
0.2510
eV/atom
Uncorrected Energy
-4.7638
eV/atom
Volume/atom
24.36
ų
c/a Ratio
0.4618
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.262
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642019
Reference Citation
The crystal structure and related material properties of NdInPd were obtained from the Materials Project database (MP-ID: mp-642019, 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_NdInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18370215
_cell_length_b 8.18370215
_cell_length_c 3.77942700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000120
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInPd
_chemical_formula_sum 'Nd3 In3 Pd3'
_cell_volume 219.20790770
_cell_formula_units_Z 3
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 0.71831500 0.50000000 1.0
Nd Nd1 1 0.28168500 0.28168500 0.50000000 1.0
Nd Nd2 1 0.71831500 0.00000000 0.50000000 1.0
In In3 1 0.61692200 0.61692200 0.00000000 1.0
In In4 1 0.00000000 0.38307800 0.00000000 1.0
In In5 1 0.38307800 0.00000000 0.00000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.66666700 0.33333300 0.50000000 1.0
Pd Pd8 1 0.33333300 0.66666700 0.50000000 1.0
