Basic Information
Formula
NdBiPd
MP-ID
mp-1008858
Elements
3
Sites
3
Density
9.5935
g/cm³
Volume
79.56
ų
Cell a
4.8277
Å
Cell b
4.8277
Å
Cell c
4.8277
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.56 | 3.9418 | 17.8 | (1,1,1) |
| 26.10 | 3.4137 | 34.6 | (1,1,0) |
| 37.25 | 2.4138 | 100.0 | (2,1,1) |
| 43.99 | 2.0585 | 9.3 | (2,2,1) |
| 46.05 | 1.9709 | 10.5 | (2,2,2) |
| 53.70 | 1.7068 | 17.6 | (2,2,0) |
| 58.97 | 1.5663 | 3.9 | (3,2,2) |
| 60.66 | 1.5266 | 14.1 | (3,2,1) |
| 67.17 | 1.3936 | 36.0 | (3,3,2) |
| 71.85 | 1.3139 | 3.0 | (3,3,3) |
| 79.40 | 1.2069 | 11.4 | (4,2,2) |
| 83.83 | 1.1540 | 3.0 | (4,3,2) |
| 85.30 | 1.1379 | 7.3 | (4,3,3) |
Energy Properties
Formation Energy/atom
-0.94609
eV/atom
Energy/atom
-5.55877
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.0148
eV/atom
Volume/atom
26.52
ų
c/a Ratio
1.0000
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2549
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.200%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4631
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-43.825
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008858
Reference Citation
The crystal structure and related material properties of NdBiPd were obtained from the Materials Project database (MP-ID: mp-1008858, 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_NdBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82765414
_cell_length_b 4.82765414
_cell_length_c 4.82765414
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBiPd
_chemical_formula_sum 'Nd1 Bi1 Pd1'
_cell_volume 79.55975728
_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 0.50000000 0.50000000 0.50000000 1.0
Bi Bi1 1 -0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1.0
