Pt2Rh6W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200737 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pt2Rh6W

MP-ID

mp-3200737

Elements

Sites

Density

15.3990

g/cm³

Volume

128.48

Å³

Cell a

6.0958

Cell b

6.0958

Cell c

6.0958

α Angle

95.87

β Angle

95.50

γ Angle

143.30

Space Group

Immm

Point Group

mmm

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
21.76	4.0839	16.5	(1,-1,-1)
25.65	3.4736	10.2	(1,0,-1)
25.65	3.4736	10.2	(0,1,0)
34.62	2.5912	9.9	(2,-2,1)
40.53	2.2259	77.6	(2,-1,1)
40.53	2.2259	77.5	(1,-2,2)
40.63	2.2206	77.0	(2,-1,-2)
40.63	2.2206	77.0	(1,-2,-1)
44.36	2.0419	2.4	(2,-2,-2)
46.46	1.9544	2.5	(3,-2,0)
46.46	1.9544	5.0	(0,1,-3)
46.46	1.9544	2.5	(2,-3,1)
47.12	1.9286	100.0	(3,-3,0)
47.37	1.9190	49.8	(1,1,-1)
52.70	1.7368	1.8	(2,0,-2)
52.70	1.7368	1.8	(0,2,0)
59.99	1.5421	1.1	(3,-1,0)
59.99	1.5421	1.1	(2,0,1)
59.99	1.5421	1.1	(0,2,-3)
59.99	1.5421	1.1	(1,-3,2)
61.71	1.5031	1.3	(3,-2,-3)
61.71	1.5031	1.3	(2,-3,-2)
66.71	1.4021	1.0	(4,-4,-1)
66.71	1.4021	1.0	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-0.21257

eV/atom

Energy/atom

-33.45264

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4526

eV/atom

Volume/atom

14.28

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

Rh · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.7274

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.737%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0251

smaller = more stable mixing

VEC

8.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.667

Related Tasks

Related computation task IDs (1)

aaahacvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200737

Reference Citation

The crystal structure and related material properties of Pt2Rh6W were obtained from the Materials Project database (MP-ID: mp-3200737, 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_Pt2Rh6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09575312
_cell_length_b   6.09574977
_cell_length_c   6.09575147
_cell_angle_alpha   95.87355728
_cell_angle_beta   95.50159759
_cell_angle_gamma   143.30167860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt2Rh6W
_chemical_formula_sum   'Pt2 Rh6 W1'
_cell_volume   128.47783038
_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
  Pt  Pt0  1  0.66969005  0.00000000  0.66969005  1.0
  Pt  Pt1  1  0.33030995  1.00000000  0.33030995  1.0
  Rh  Rh2  1  0.33920515  0.33829791  0.67750606  1.0
  Rh  Rh3  1  0.66079485  0.66170209  0.32249394  1.0
  Rh  Rh4  1  0.66079185  0.33829791  0.99909375  1.0
  Rh  Rh5  1  0.33920815  0.66170209  0.00090625  1.0
  Rh  Rh6  1  0.00000200  0.32677983  0.32677783  1.0
  Rh  Rh7  1  0.99999800  0.67322017  0.67322217  1.0
  W  W8  1  0.00000000  0.00000000  0.00000000  1.0

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