NdNi3BIr
High-Entropy Materials HEAMP-ID: mp-3294819 · Space group: Cmmm (#65)
Basic Information
Formula
NdNi3BIr
MP-ID
mp-3294819
Elements
4
Sites
12
Density
10.7321
g/cm³
Volume
161.95
ų
Cell a
5.1904
Å
Cell b
5.1904
Å
Cell c
7.0502
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
121.50
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 12.56 | 7.0502 | 2.0 | (0,0,0,1) |
| 19.60 | 4.5286 | 29.9 | (1,-1,0,0) |
| 20.06 | 4.4257 | 14.3 | (1,0,-1,0) |
| 23.35 | 3.8102 | 2.3 | (1,-1,0,1) |
| 25.26 | 3.5251 | 2.2 | (0,0,0,2) |
| 32.18 | 2.7817 | 2.0 | (1,-1,0,2) |
| 32.47 | 2.7573 | 100.0 | (1,0,-1,2) |
| 35.39 | 2.5363 | 20.1 | (1,1,-2,0) |
| 36.92 | 2.4347 | 10.1 | (2,-1,-1,1) |
| 38.30 | 2.3501 | 16.6 | (0,0,0,3) |
| 39.81 | 2.2643 | 35.2 | (2,-2,0,0) |
| 40.78 | 2.2129 | 65.2 | (2,0,-2,0) |
| 41.91 | 2.1558 | 4.0 | (2,-2,0,1) |
| 42.83 | 2.1113 | 7.4 | (2,0,-2,1) |
| 43.30 | 2.0895 | 88.7 | (2,-1,-1,2) |
| 43.61 | 2.0756 | 7.3 | (0,1,-1,3) |
| 43.61 | 2.0756 | 7.3 | (1,0,-1,3) |
| 43.98 | 2.0588 | 7.4 | (1,1,-2,2) |
| 47.74 | 1.9051 | 6.4 | (2,-2,0,2) |
| 48.58 | 1.8742 | 6.2 | (0,2,-2,2) |
| 48.58 | 1.8742 | 6.2 | (2,0,-2,2) |
| 51.88 | 1.7625 | 12.9 | (0,0,0,4) |
| 53.13 | 1.7238 | 1.5 | (1,1,-2,3) |
| 53.73 | 1.7059 | 1.1 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
-0.48939
eV/atom
Energy/atom
-21.33420
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3342
eV/atom
Volume/atom
13.50
ų
c/a Ratio
1.3583
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0062
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.167
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
0.4909
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.600%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3350
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.575
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8962
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294819
Reference Citation
The crystal structure and related material properties of NdNi3BIr were obtained from the Materials Project database (MP-ID: mp-3294819, 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_NdNi3BIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19042271
_cell_length_b 5.19042300
_cell_length_c 7.05016105
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.49674833
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNi3BIr
_chemical_formula_sum 'Nd2 Ni6 B2 Ir2'
_cell_volume 161.95166177
_cell_formula_units_Z 2
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 0.50000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.33323708 0.66676292 0.00000000 1.0
Ni Ni3 1 0.66676292 0.33323708 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.29277905 1.0
Ni Ni5 1 0.00000000 0.50000000 0.29277905 1.0
Ni Ni6 1 0.50000000 0.00000000 0.70722095 1.0
Ni Ni7 1 0.00000000 0.50000000 0.70722095 1.0
B B8 1 0.67303450 0.32696550 0.50000000 1.0
B B9 1 0.32696550 0.67303450 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.28920600 1.0
Ir Ir11 1 0.50000000 0.50000000 0.71079400 1.0
