NaHo(PtRh)2

High-Entropy Materials HEA

MP-ID: mp-3252107 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

NaHo(PtRh)2

MP-ID

mp-3252107

Elements

Sites

Density

12.4621

g/cm³

Volume

104.45

Å³

Cell a

5.2862

Cell b

5.2862

Cell c

5.2862

α Angle

119.69

β Angle

120.30

γ Angle

90.01

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
20.51	4.3296	22.0	(1,0,-1)
20.64	4.3028	44.8	(1,0,0)
20.64	4.3028	44.8	(0,1,-1)
23.80	3.7380	8.8	(0,0,1)
23.80	3.7380	8.8	(1,-1,0)
23.81	3.7376	22.9	(1,1,-1)
33.92	2.6430	6.6	(2,0,-1)
33.92	2.6430	13.1	(1,1,0)
33.92	2.6430	6.6	(0,2,-1)
34.08	2.6309	23.6	(1,-1,1)
39.89	2.2598	100.0	(1,0,-2)
39.89	2.2598	33.3	(1,-2,0)
39.97	2.2558	15.6	(2,1,-2)
39.97	2.2558	15.6	(1,2,-1)
40.04	2.2520	31.9	(2,1,-1)
40.04	2.2520	31.9	(1,2,-2)
40.11	2.2484	59.5	(1,0,1)
41.72	2.1648	38.5	(2,0,-2)
41.72	2.1648	38.5	(0,2,0)
42.00	2.1514	39.5	(2,0,0)
42.00	2.1514	39.5	(0,2,-2)
48.72	1.8690	22.5	(0,0,2)
48.73	1.8688	11.3	(2,2,-2)
53.34	1.7176	4.1	(3,0,-2)

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Energy Properties

Formation Energy/atom

-0.69696

eV/atom

Energy/atom

-31.97919

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.9792

eV/atom

Volume/atom

17.41

Å³

c/a Ratio

1.0000

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

0.6351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.947%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5723

smaller = more stable mixing

VEC

8.333

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)

aaahdavb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252107

Reference Citation

The crystal structure and related material properties of NaHo(PtRh)2 were obtained from the Materials Project database (MP-ID: mp-3252107, 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_NaHo(PtRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28616362
_cell_length_b   5.28616191
_cell_length_c   5.28616295
_cell_angle_alpha   119.68727143
_cell_angle_beta   120.30434366
_cell_angle_gamma   90.00808776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHo(PtRh)2
_chemical_formula_sum   'Na1 Ho1 Pt2 Rh2'
_cell_volume   104.45239541
_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  0.87550642  0.12550642  0.75000000  1.0
  Ho  Ho1  1  0.12224076  0.87224076  0.25000000  1.0
  Pt  Pt2  1  0.50096597  0.50026856  0.49930259  1.0
  Pt  Pt3  1  0.50096597  0.00166439  0.00069741  1.0
  Rh  Rh4  1  0.49963283  0.50015943  0.99947340  1.0
  Rh  Rh5  1  0.00068503  0.50015943  0.50052660  1.0

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