Nd4B4PtRh9

High-Entropy Materials HEA

MP-ID: mp-3292856 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nd4B4PtRh9

MP-ID

mp-3292856

Elements

Sites

Density

10.4808

g/cm³

Volume

551.82

Å³

Cell a

5.4991

Cell b

5.4991

Cell c

21.0708

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.39	10.5354	7.4	(0,0,0,2)
16.83	5.2677	1.0	(0,0,0,4)
18.63	4.7624	1.8	(1,-1,0,0)
18.63	4.7624	3.6	(1,0,-1,0)
19.11	4.6452	1.1	(1,0,-1,1)
20.47	4.3396	3.9	(1,-1,0,2)
20.47	4.3396	7.9	(1,0,-1,2)
25.21	3.5327	1.3	(1,0,-1,4)
28.28	3.1560	1.1	(1,0,-1,5)
31.66	2.8264	3.4	(1,-1,0,6)
31.66	2.8264	6.8	(1,0,-1,6)
32.57	2.7496	14.8	(1,-2,1,0)
32.57	2.7496	14.8	(2,-1,-1,0)
32.57	2.7496	14.8	(1,1,-2,0)
33.69	2.6605	13.8	(1,-2,1,2)
33.69	2.6605	13.8	(2,-1,-1,2)
33.69	2.6604	13.8	(1,1,-2,2)
34.04	2.6339	39.5	(0,0,0,8)
35.27	2.5445	50.0	(1,-1,0,7)
35.27	2.5445	100.0	(1,0,-1,7)
36.88	2.4375	32.6	(2,-1,-1,4)
36.88	2.4375	16.3	(1,1,-2,4)
37.78	2.3812	13.4	(2,-2,0,0)
37.78	2.3812	13.4	(0,2,-2,0)

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Energy Properties

Formation Energy/atom

-0.81969

eV/atom

Energy/atom

-23.91809

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9181

eV/atom

Volume/atom

15.33

Å³

c/a Ratio

3.8317

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-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

0.5834

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.353%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4556

smaller = more stable mixing

VEC

6.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.212

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8480

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292856

Reference Citation

The crystal structure and related material properties of Nd4B4PtRh9 were obtained from the Materials Project database (MP-ID: mp-3292856, 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_Nd4B4PtRh9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49911369
_cell_length_b   5.49911476
_cell_length_c   21.07080625
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00012616
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4B4PtRh9
_chemical_formula_sum   'Nd8 B8 Pt2 Rh18'
_cell_volume   551.81908260
_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  0.66666200  0.33333800  0.52150207  1.0
  Nd  Nd1  1  0.33333800  0.66666200  0.47849793  1.0
  Nd  Nd2  1  0.33333800  0.66666200  0.02150207  1.0
  Nd  Nd3  1  0.66666200  0.33333800  0.97849793  1.0
  Nd  Nd4  1  0.66664387  0.33335613  0.67435286  1.0
  Nd  Nd5  1  0.33335613  0.66664387  0.32564714  1.0
  Nd  Nd6  1  0.33335613  0.66664387  0.17435286  1.0
  Nd  Nd7  1  0.66664387  0.33335613  0.82564714  1.0
  B  B8  1  0.99997296  0.00002704  0.67772898  1.0
  B  B9  1  0.00002704  0.99997296  0.32227102  1.0
  B  B10  1  0.00002704  0.99997296  0.17772898  1.0
  B  B11  1  0.99997296  0.00002704  0.82227102  1.0
  B  B12  1  0.66668776  0.33331224  0.32543013  1.0
  B  B13  1  0.33331224  0.66668776  0.67456987  1.0
  B  B14  1  0.33331224  0.66668776  0.82543013  1.0
  B  B15  1  0.66668776  0.33331224  0.17456987  1.0
  Pt  Pt16  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh18  1  0.16716446  0.33438766  0.75000000  1.0
  Rh  Rh19  1  0.16716164  0.83283836  0.75000000  1.0
  Rh  Rh20  1  0.66561234  0.83283554  0.75000000  1.0
  Rh  Rh21  1  0.83283554  0.66561234  0.25000000  1.0
  Rh  Rh22  1  0.83283836  0.16716164  0.25000000  1.0
  Rh  Rh23  1  0.33438766  0.16716446  0.25000000  1.0
  Rh  Rh24  1  0.16368514  0.32744176  0.60945152  1.0
  Rh  Rh25  1  0.16368744  0.83631256  0.60945495  1.0
  Rh  Rh26  1  0.67255824  0.83631486  0.60945152  1.0
  Rh  Rh27  1  0.83631486  0.67255824  0.39054848  1.0
  Rh  Rh28  1  0.83631256  0.16368744  0.39054505  1.0
  Rh  Rh29  1  0.32744176  0.16368514  0.39054848  1.0
  Rh  Rh30  1  0.83631486  0.67255824  0.10945152  1.0
  Rh  Rh31  1  0.83631256  0.16368744  0.10945495  1.0
  Rh  Rh32  1  0.32744176  0.16368514  0.10945152  1.0
  Rh  Rh33  1  0.16368514  0.32744176  0.89054848  1.0
  Rh  Rh34  1  0.16368744  0.83631256  0.89054505  1.0
  Rh  Rh35  1  0.67255824  0.83631486  0.89054848  1.0

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