Nd2PaNi2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3247310 · Space group: Immm (#71)
Basic Information
Formula
Nd2PaNi2
MP-ID
mp-3247310
Elements
3
Sites
5
Density
9.3035
g/cm³
Volume
113.68
ų
Cell a
6.1375
Å
Cell b
6.1375
Å
Cell c
6.1375
Å
α Angle
144.82
°
β Angle
119.76
°
γ Angle
71.72
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 16.93 | 5.2373 | 7.8 | (1,0,0) |
| 16.93 | 5.2373 | 7.8 | (0,1,-1) |
| 17.83 | 4.9741 | 10.7 | (1,1,-1) |
| 25.63 | 3.4762 | 19.4 | (0,1,0) |
| 28.99 | 3.0800 | 32.3 | (1,-1,1) |
| 30.62 | 2.9199 | 69.6 | (2,1,-1) |
| 33.46 | 2.6782 | 100.0 | (2,0,-1) |
| 33.46 | 2.6782 | 33.3 | (1,1,-2) |
| 34.24 | 2.6186 | 4.1 | (2,0,0) |
| 36.12 | 2.4870 | 21.8 | (2,2,-2) |
| 36.34 | 2.4724 | 2.4 | (1,2,-1) |
| 36.34 | 2.4724 | 2.4 | (2,1,-2) |
| 39.07 | 2.3053 | 18.1 | (1,-2,1) |
| 39.07 | 2.3053 | 54.3 | (2,-1,0) |
| 45.08 | 2.0110 | 5.5 | (2,-1,1) |
| 46.36 | 1.9586 | 3.7 | (2,2,-1) |
| 46.36 | 1.9586 | 3.7 | (3,1,-2) |
| 46.96 | 1.9350 | 1.9 | (3,1,-1) |
| 46.96 | 1.9350 | 1.9 | (1,3,-3) |
| 47.14 | 1.9281 | 1.2 | (2,1,0) |
| 49.11 | 1.8550 | 20.3 | (1,-1,-1) |
| 52.17 | 1.7534 | 6.2 | (2,3,-2) |
| 52.17 | 1.7534 | 6.2 | (3,2,-3) |
| 52.41 | 1.7458 | 11.9 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.27136
eV/atom
Energy/atom
-32.20245
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.2025
eV/atom
Volume/atom
22.74
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.7209
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.248%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3445
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.200
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3247310
Reference Citation
The crystal structure and related material properties of Nd2PaNi2 were obtained from the Materials Project database (MP-ID: mp-3247310, 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_Nd2PaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13752332
_cell_length_b 6.13752333
_cell_length_c 6.13752203
_cell_angle_alpha 144.81510088
_cell_angle_beta 119.75709020
_cell_angle_gamma 71.72242857
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2PaNi2
_chemical_formula_sum 'Nd2 Pa1 Ni2'
_cell_volume 113.67844319
_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 0.30205522 0.80205522 0.50000000 1.0
Nd Nd1 1 0.69794478 0.19794478 0.50000000 1.0
Pa Pa2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.28296945 0.50000000 0.78296945 1.0
Ni Ni4 1 0.71703055 0.50000000 0.21703055 1.0
