Nd3Ni13B2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3071 · Space group: P6/mmm (#191)
Basic Information
Formula
Nd3Ni13B2
MP-ID
mp-3071
Elements
3
Sites
18
Density
8.4709
g/cm³
Volume
238.64
ų
Cell a
5.0231
Å
Cell b
5.0231
Å
Cell c
10.9209
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
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 |
|---|---|---|---|
| 20.42 | 4.3502 | 4.1 | (1,0,-1,0) |
| 24.45 | 3.6403 | 3.8 | (0,0,0,3) |
| 32.06 | 2.7918 | 69.3 | (1,0,-1,3) |
| 32.80 | 2.7302 | 1.7 | (0,0,0,4) |
| 35.75 | 2.5116 | 31.3 | (2,-1,-1,0) |
| 36.72 | 2.4477 | 1.7 | (2,-1,-1,1) |
| 38.95 | 2.3125 | 2.3 | (1,0,-1,4) |
| 39.49 | 2.2818 | 8.8 | (2,-1,-1,2) |
| 41.34 | 2.1842 | 10.6 | (0,0,0,5) |
| 41.52 | 2.1751 | 60.4 | (2,0,-2,0) |
| 42.37 | 2.1332 | 1.5 | (2,0,-2,1) |
| 43.79 | 2.0673 | 100.0 | (2,-1,-1,3) |
| 44.86 | 2.0207 | 5.8 | (2,0,-2,2) |
| 46.53 | 1.9520 | 4.1 | (1,0,-1,5) |
| 48.77 | 1.8672 | 3.8 | (2,0,-2,3) |
| 50.12 | 1.8202 | 13.9 | (0,0,0,6) |
| 54.66 | 1.6791 | 3.2 | (1,0,-1,6) |
| 60.03 | 1.5412 | 1.8 | (2,-2,0,5) |
| 60.03 | 1.5412 | 3.7 | (2,0,-2,5) |
| 61.93 | 1.4985 | 20.9 | (3,-1,-2,3) |
| 63.08 | 1.4738 | 14.0 | (2,-1,-1,6) |
| 64.23 | 1.4501 | 5.5 | (3,0,-3,0) |
| 66.74 | 1.4015 | 1.1 | (3,0,-3,2) |
| 67.05 | 1.3959 | 13.7 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
-0.36669
eV/atom
Energy/atom
-6.07808
eV/atom
Energy above Hull
0.0063
eV/atom
Uncorrected Energy
-6.0781
eV/atom
Volume/atom
13.26
ų
c/a Ratio
2.1741
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4404
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.006040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.722
Element Family
3d-TM
Solute Fraction
0.278
Interstitial Fraction
0.111
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7778
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.4665
J/mol·K
Ω Parameter
0.3443
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.404%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2962
smaller = more stable mixing
VEC
8.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.403
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7080
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.820
Family
Ni-based Alloy
Matrix Element
Ni · 0.722
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3071
Reference Citation
The crystal structure and related material properties of Nd3Ni13B2 were obtained from the Materials Project database (MP-ID: mp-3071, 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_Nd3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02312264
_cell_length_b 5.02312264
_cell_length_c 10.92091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000846
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Ni13B2
_chemical_formula_sum 'Nd3 Ni13 B2'
_cell_volume 238.63660725
_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 0.00000000 0.00000000 0.67189300 1.0
Nd Nd1 1 0.00000000 0.00000000 0.32810700 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.86736700 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.33333300 0.66666700 0.31918400 1.0
Ni Ni8 1 0.66666700 0.33333300 0.31918400 1.0
Ni Ni9 1 0.66666700 0.33333300 0.68081600 1.0
Ni Ni10 1 0.33333300 0.66666700 0.68081600 1.0
Ni Ni11 1 0.50000000 0.00000000 0.13263300 1.0
Ni Ni12 1 0.50000000 0.50000000 0.13263300 1.0
Ni Ni13 1 0.00000000 0.50000000 0.13263300 1.0
Ni Ni14 1 0.50000000 0.00000000 0.86736700 1.0
Ni Ni15 1 0.50000000 0.50000000 0.86736700 1.0
B B16 1 0.66666700 0.33333300 0.00000000 1.0
B B17 1 0.33333300 0.66666700 0.00000000 1.0
