Nd2Zn14Rh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296079 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Nd2Zn14Rh3

MP-ID

mp-3296079

Elements

Sites

Density

8.2766

g/cm³

Volume

303.54

Å³

Cell a

6.7723

Cell b

6.7723

Cell c

6.7723

α Angle

97.35

β Angle

82.65

γ Angle

97.35

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
13.27	6.6732	4.3	(1,0,0)
17.70	5.0116	4.7	(1,0,1)
23.95	3.7148	4.1	(1,-1,-1)
23.95	3.7148	8.3	(1,1,1)
28.52	3.1298	10.2	(2,-1,0)
28.52	3.1298	20.4	(2,0,1)
29.53	3.0254	6.1	(2,-1,1)
33.51	2.6742	13.0	(2,1,1)
34.75	2.5818	31.3	(2,1,-1)
35.84	2.5058	15.6	(2,0,2)
36.08	2.4896	1.5	(2,-1,2)
40.34	2.2359	49.5	(2,2,0)
40.34	2.2359	24.7	(0,2,2)
40.56	2.2244	100.0	(2,1,2)
41.20	2.1910	38.6	(2,-2,2)
41.30	2.1860	9.7	(3,0,1)
41.30	2.1860	4.9	(1,0,3)
41.51	2.1752	21.1	(3,-1,1)
41.51	2.1752	10.6	(1,-1,3)
42.65	2.1201	2.0	(2,2,1)
45.55	1.9916	45.6	(3,1,1)
46.14	1.9675	5.9	(3,-1,2)
46.42	1.9561	5.7	(3,0,2)
47.46	1.9157	1.6	(3,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.41470

eV/atom

Energy/atom

-13.88802

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8880

eV/atom

Volume/atom

15.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0161

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.737

Element Family

3d-TM

Solute Fraction

0.263

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7534

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2641

J/mol·K

Ω Parameter

0.4634

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.230%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2966

smaller = more stable mixing

VEC

10.579

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.521

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6858

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.827

Family

Zn-based Alloy

Matrix Element

Zn · 0.737

Related Tasks

Related computation task IDs (1)

aaahfnwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296079

Reference Citation

The crystal structure and related material properties of Nd2Zn14Rh3 were obtained from the Materials Project database (MP-ID: mp-3296079, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nd2Zn14Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77227842
_cell_length_b   6.77227822
_cell_length_c   6.77227777
_cell_angle_alpha   97.35377010
_cell_angle_beta   82.64623394
_cell_angle_gamma   97.35377315
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Zn14Rh3
_chemical_formula_sum   'Nd2 Zn14 Rh3'
_cell_volume   303.54030277
_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  0.33352148  0.66647852  0.33352248  1.0
  Nd  Nd1  1  0.66647852  0.33352148  0.66647852  1.0
  Zn  Zn2  1  0.70838783  0.70838683  0.00000000  1.0
  Zn  Zn3  1  0.29161217  0.29161217  1.00000000  1.0
  Zn  Zn4  1  0.10193932  0.89806068  0.10194032  1.0
  Zn  Zn5  1  0.65070691  0.34929209  0.15420137  1.0
  Zn  Zn6  1  1.00000000  0.29161217  0.29161217  1.0
  Zn  Zn7  1  0.70838783  0.00000000  0.29161217  1.0
  Zn  Zn8  1  0.34929309  0.15420137  0.34929209  1.0
  Zn  Zn9  1  0.84579963  0.65070791  0.34929309  1.0
  Zn  Zn10  1  0.65070691  0.84579863  0.65070791  1.0
  Zn  Zn11  1  0.15420137  0.34929309  0.65070791  1.0
  Zn  Zn12  1  0.29161317  1.00000000  0.70838683  1.0
  Zn  Zn13  1  0.00000000  0.70838783  0.70838783  1.0
  Zn  Zn14  1  0.34929309  0.65070791  0.84579863  1.0
  Zn  Zn15  1  0.89805968  0.10194032  0.89806068  1.0
  Rh  Rh16  1  0.99999900  0.50000000  0.00000000  1.0
  Rh  Rh17  1  0.50000000  0.00000000  0.00000000  1.0
  Rh  Rh18  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link