Pr2H6RuPt

High-Entropy Materials HEA

MP-ID: mp-3249873 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pr2H6RuPt

MP-ID

mp-3249873

Elements

Sites

Density

8.4981

g/cm³

Volume

114.12

Å³

Cell a

6.2385

Cell b

6.2385

Cell c

4.8912

α Angle

90.00

β Angle

90.00

γ Angle

143.17

Space Group

Amm2

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
14.97	5.9190	25.0	(1,-1,0)
18.14	4.8912	4.7	(0,0,1)
23.60	3.7705	2.3	(1,-1,1)
23.79	3.7398	4.0	(1,0,0)
30.08	2.9709	98.4	(1,0,1)
30.20	2.9595	33.4	(2,-2,0)
32.10	2.7887	20.0	(2,-1,0)
35.45	2.5321	23.3	(2,-2,1)
36.75	2.4456	37.9	(0,0,2)
37.11	2.4226	100.0	(2,-1,1)
39.88	2.2603	5.0	(1,-1,2)
44.25	2.0468	1.5	(1,0,2)
46.00	1.9730	3.6	(3,-3,0)
46.05	1.9709	20.7	(1,1,0)
48.27	1.8852	18.1	(2,-2,2)
48.57	1.8746	1.6	(3,-2,1)
48.70	1.8699	2.6	(2,0,0)
49.58	1.8387	12.9	(2,-1,2)
49.84	1.8298	10.5	(3,-3,1)
56.06	1.6404	11.6	(3,-1,0)
59.43	1.5553	5.2	(1,-3,1)
59.43	1.5553	5.2	(3,-1,1)
59.48	1.5542	7.4	(3,-4,0)
59.48	1.5542	7.4	(4,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.58451

eV/atom

Energy/atom

-16.22960

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2296

eV/atom

Volume/atom

11.41

Å³

c/a Ratio

0.7840

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

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

6.4712

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

86.076%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4326

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249873

Reference Citation

The crystal structure and related material properties of Pr2H6RuPt were obtained from the Materials Project database (MP-ID: mp-3249873, 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_Pr2H6RuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23851210
_cell_length_b   6.23851222
_cell_length_c   4.89123471
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.16759692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2H6RuPt
_chemical_formula_sum   'Pr2 H6 Ru1 Pt1'
_cell_volume   114.11759473
_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
  Pr  Pr0  1  0.12989095  0.87011105  0.25000100  1.0
  Pr  Pr1  1  0.87078033  0.12922167  0.75000100  1.0
  H  H2  1  0.68188238  0.31811962  0.99447295  1.0
  H  H3  1  0.91975149  0.08025051  0.25000100  1.0
  H  H4  1  0.68188238  0.31811962  0.50552705  1.0
  H  H5  1  0.31783719  0.68216481  0.48893369  1.0
  H  H6  1  0.08012218  0.91987982  0.75000100  1.0
  H  H7  1  0.31783719  0.68216481  0.01106631  1.0
  Ru  Ru8  1  0.42014238  0.57985862  0.25000100  1.0
  Pt  Pt9  1  0.57988254  0.42011846  0.75000100  1.0

Get direct link