Navigation

HEAS Data Platform · Materials Science Database

Nd4B4Ir9Pt

High-Entropy Materials HEA

MP-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
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
Get direct link

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.222

High-Entropy Alloy Features

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
Get direct link