Nd2PaCo2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3248531 · Space group: Immm (#71)
Basic Information
Formula
Nd2PaCo2
MP-ID
mp-3248531
Elements
3
Sites
5
Density
9.6029
g/cm³
Volume
110.22
ų
Cell a
6.1589
Å
Cell b
6.1589
Å
Cell c
6.1589
Å
α Angle
146.52
°
β Angle
119.70
°
γ Angle
70.76
°
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 |
|---|---|---|---|
| 16.83 | 5.2677 | 6.4 | (0,1,-1) |
| 16.83 | 5.2677 | 6.4 | (1,0,0) |
| 17.66 | 5.0215 | 11.0 | (1,1,-1) |
| 26.65 | 3.3450 | 18.3 | (1,0,-1) |
| 28.86 | 3.0936 | 28.6 | (1,-1,1) |
| 30.36 | 2.9443 | 69.1 | (1,2,-2) |
| 34.04 | 2.6339 | 2.8 | (0,2,-2) |
| 34.17 | 2.6240 | 100.0 | (1,1,-2) |
| 35.76 | 2.5108 | 15.1 | (2,2,-2) |
| 36.92 | 2.4348 | 4.7 | (2,1,-2) |
| 39.69 | 2.2712 | 62.9 | (1,-2,1) |
| 44.87 | 2.0202 | 1.8 | (1,-2,2) |
| 44.87 | 2.0202 | 1.8 | (2,-1,1) |
| 46.69 | 1.9455 | 7.0 | (2,2,-3) |
| 46.69 | 1.9455 | 2.3 | (2,2,-1) |
| 47.52 | 1.9133 | 1.0 | (1,2,-3) |
| 51.52 | 1.7738 | 15.0 | (1,-1,-1) |
| 52.09 | 1.7559 | 21.0 | (0,3,-3) |
| 52.34 | 1.7479 | 5.3 | (3,2,-3) |
| 52.34 | 1.7479 | 5.3 | (2,3,-2) |
| 54.59 | 1.6810 | 1.4 | (2,-1,-1) |
| 54.62 | 1.6802 | 14.0 | (0,2,-3) |
| 54.62 | 1.6802 | 4.7 | (2,0,1) |
| 54.85 | 1.6738 | 8.3 | (3,3,-3) |
Energy Properties
Formation Energy/atom
-0.15429
eV/atom
Energy/atom
-32.58639
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.5864
eV/atom
Volume/atom
22.04
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
0.9347
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.897%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3310
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.958
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
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-3248531
Reference Citation
The crystal structure and related material properties of Nd2PaCo2 were obtained from the Materials Project database (MP-ID: mp-3248531, 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_Nd2PaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15887408
_cell_length_b 6.15887432
_cell_length_c 6.15887463
_cell_angle_alpha 146.52309377
_cell_angle_beta 119.69651113
_cell_angle_gamma 70.76072466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2PaCo2
_chemical_formula_sum 'Nd2 Pa1 Co2'
_cell_volume 110.21711678
_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 0.30844500 0.80844500 0.50000000 1.0
Nd Nd1 1 0.69155500 0.19155500 0.50000000 1.0
Pa Pa2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.27563424 0.50000000 0.77563424 1.0
Co Co4 1 0.72436576 0.50000000 0.22436576 1.0
