NaDy(PtRh)2

High-Entropy Materials HEA

MP-ID: mp-3247668 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

NaDy(PtRh)2

MP-ID

mp-3247668

Elements

Sites

Density

12.3818

g/cm³

Volume

104.80

Å³

Cell a

5.2709

Cell b

5.2906

Cell c

5.2906

α Angle

60.36

β Angle

60.12

γ Angle

60.12

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
20.49	4.3343	24.1	(0,1,0)
20.62	4.3077	100.0	(1,1,1)
23.76	3.7443	9.5	(1,0,1)
23.76	3.7443	9.5	(1,1,0)
23.81	3.7377	24.8	(0,1,1)
33.89	2.6453	21.1	(1,-1,0)
33.89	2.6453	7.0	(1,0,-1)
34.02	2.6355	25.8	(2,1,1)
39.83	2.2632	73.2	(1,-1,1)
39.83	2.2632	73.2	(1,2,0)
39.95	2.2565	17.0	(0,2,1)
39.95	2.2565	17.0	(0,1,2)
40.02	2.2527	34.9	(1,2,2)
40.02	2.2527	34.9	(1,-1,-1)
40.04	2.2519	48.7	(2,2,1)
40.04	2.2519	16.2	(2,1,0)
41.68	2.1671	42.5	(0,2,0)
41.68	2.1671	42.5	(0,0,2)
41.95	2.1539	87.2	(2,2,2)
48.63	1.8721	12.6	(2,0,2)
48.63	1.8721	12.6	(2,2,0)
48.73	1.8688	12.6	(0,2,2)
53.08	1.7254	1.0	(0,2,-1)
53.08	1.7254	1.0	(0,1,-2)

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Energy Properties

Formation Energy/atom

-0.70029

eV/atom

Energy/atom

-31.83261

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8326

eV/atom

Volume/atom

17.47

Å³

c/a Ratio

1.0037

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Pt · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.6319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.947%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5742

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.929

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcugi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247668

Reference Citation

The crystal structure and related material properties of NaDy(PtRh)2 were obtained from the Materials Project database (MP-ID: mp-3247668, 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…

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Raw CIF Data

# generated using pymatgen
data_NaDy(PtRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27092292
_cell_length_b   5.29061994
_cell_length_c   5.29061980
_cell_angle_alpha   60.36474706
_cell_angle_beta   60.12306201
_cell_angle_gamma   60.12308265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaDy(PtRh)2
_chemical_formula_sum   'Na1 Dy1 Pt2 Rh2'
_cell_volume   104.80391862
_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
  Na  Na0  1  0.74929228  0.75070772  0.75070772  1.0
  Dy  Dy1  1  0.50270936  0.49729064  0.49729064  1.0
  Pt  Pt2  1  0.12411903  0.62668999  0.12507395  1.0
  Pt  Pt3  1  0.12411903  0.12507395  0.62668999  1.0
  Rh  Rh4  1  0.12550197  0.12511985  0.12511985  1.0
  Rh  Rh5  1  0.62425933  0.12511985  0.12511985  1.0

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