Nd4B4Ir9Pt
高熵材料 HEAMP-ID: mp-3296021 · Space group: R-3m (#166)
Basic Information
Formula
Nd4B4Ir9Pt
MP-ID
mp-3296021
Elements
4
Sites
18
Density
15.0647
g/cm³
Volume
280.56
ų
Cell a
11.0408
Å
Cell b
11.0408
Å
Cell c
11.0408
Å
α Angle
29.04
°
β Angle
29.04
°
γ Angle
29.04
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 16.78 | 5.2840 | 1.3 | (2,2,2) |
| 18.72 | 4.7410 | 14.9 | (1,0,0) |
| 21.66 | 4.1026 | 1.7 | (2,1,1) |
| 25.28 | 3.5226 | 9.8 | (3,3,3) |
| 29.24 | 3.0547 | 2.4 | (3,3,2) |
| 32.34 | 2.7683 | 2.8 | (1,0,-1) |
| 33.46 | 2.6780 | 13.5 | (2,1,0) |
| 33.90 | 2.6446 | 36.1 | (4,3,3) |
| 33.93 | 2.6420 | 26.1 | (4,4,4) |
| 36.37 | 2.4703 | 47.4 | (4,4,3) |
| 36.65 | 2.4522 | 17.0 | (3,2,1) |
| 37.63 | 2.3906 | 100.0 | (1,1,-1) |
| 37.96 | 2.3705 | 36.6 | (2,0,0) |
| 37.96 | 2.3705 | 18.3 | (0,0,2) |
| 39.26 | 2.2948 | 1.3 | (2,2,0) |
| 40.21 | 2.2425 | 9.8 | (3,1,1) |
| 40.21 | 2.2425 | 4.9 | (1,1,3) |
| 41.49 | 2.1766 | 20.2 | (4,2,3) |
| 41.49 | 2.1766 | 40.5 | (4,3,2) |
| 41.54 | 2.1738 | 2.7 | (5,4,4) |
| 42.78 | 2.1136 | 3.5 | (5,5,5) |
| 44.15 | 2.0513 | 6.4 | (4,2,2) |
| 44.15 | 2.0513 | 3.2 | (2,2,4) |
| 44.23 | 2.0477 | 1.6 | (5,4,5) |
Energy Properties
Formation Energy/atom
-0.81281
eV/atom
Energy/atom
-38.02277
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.0228
eV/atom
Volume/atom
15.59
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
0.0326
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.222
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1756
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7742
J/mol·K
Ω Parameter
0.5930
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.152%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4297
smaller = more stable mixing
VEC
6.389
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.795
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8480
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296021
Reference Citation
The crystal structure and related material properties of Nd4B4Ir9Pt were obtained from the Materials Project database (MP-ID: mp-3296021, 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_Nd4B4Ir9Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04080162
_cell_length_b 11.04080150
_cell_length_c 11.04080127
_cell_angle_alpha 29.04227014
_cell_angle_beta 29.04227003
_cell_angle_gamma 29.04227533
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4B4Ir9Pt
_chemical_formula_sum 'Nd4 B4 Ir9 Pt1'
_cell_volume 280.55552450
_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 0.15131047 0.15131047 0.15131047 1.0
Nd Nd1 1 0.95015600 0.95015600 0.95015600 1.0
Nd Nd2 1 0.84868953 0.84868953 0.84868953 1.0
Nd Nd3 1 0.04984400 0.04984400 0.04984400 1.0
B B4 1 0.61815932 0.61815932 0.61815932 1.0
B B5 1 0.71665596 0.71665596 0.71665596 1.0
B B6 1 0.38184068 0.38184068 0.38184068 1.0
B B7 1 0.28334404 0.28334404 0.28334404 1.0
Ir Ir8 1 0.40815891 0.89902666 0.40815891 1.0
Ir Ir9 1 0.89902666 0.40815891 0.40815891 1.0
Ir Ir10 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir13 1 0.59184109 0.10097334 0.59184109 1.0
Ir Ir14 1 0.59184109 0.59184109 0.10097334 1.0
Ir Ir15 1 0.10097334 0.59184109 0.59184109 1.0
Ir Ir16 1 0.40815891 0.40815891 0.89902666 1.0
Pt Pt17 1 0.50000000 0.50000000 0.50000000 1.0
