YRhW2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631465 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YRhW2

MP-ID

mp-631465

Elements

Sites

Density

13.3038

g/cm³

Volume

69.83

Å³

Cell a

4.6223

Cell b

4.6223

Cell c

4.6223

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
27.29	3.2685	10.9	(1,1,0)
38.97	2.3112	100.0	(2,1,1)
48.23	1.8871	3.4	(2,2,2)
56.29	1.6342	17.1	(2,2,0)
63.66	1.4617	4.6	(3,2,1)
70.58	1.3344	34.7	(3,3,2)
83.69	1.1556	11.1	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.64648

eV/atom

Energy/atom

-9.30093

eV/atom

Energy above Hull

1.0618

eV/atom

Uncorrected Energy

-9.3009

eV/atom

Volume/atom

17.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.9329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.559%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4832

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

W-rich Multi-Component

Matrix Element

W · 0.500

Related Tasks

Related computation task IDs (5)

aaadnuna aaadwpnf aaadyodt aaaesdiq aaafslqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631465

Reference Citation

The crystal structure and related material properties of YRhW2 were obtained from the Materials Project database (MP-ID: mp-631465, 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_YRhW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62232309
_cell_length_b   4.62232309
_cell_length_c   4.62232309
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRhW2
_chemical_formula_sum   'Y1 Rh1 W2'
_cell_volume   69.83383568
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh1  1  0.50000000  0.50000000  0.50000000  1.0
  W  W2  1  0.25000000  0.25000000  0.25000000  1.0
  W  W3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link