YErRh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980645 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YErRh2

MP-ID

mp-980645

Elements

Sites

Density

9.8086

g/cm³

Volume

78.21

Å³

Cell a

4.8002

Cell b

4.8002

Cell c

4.8002

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 10)

2θ	d (Å)	I	hkl
22.69	3.9194	5.9	(1,1,1)
26.26	3.3943	1.1	(1,1,0)
37.47	2.4001	100.0	(2,1,1)
44.25	2.0468	3.3	(2,2,1)
54.03	1.6971	17.2	(2,2,0)
59.34	1.5574	1.4	(3,1,1)
67.61	1.3857	34.6	(3,3,2)
72.33	1.3065	1.1	(3,3,3)
79.94	1.2001	10.8	(4,2,2)
84.42	1.1475	1.1	(4,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.87706

eV/atom

Energy/atom

-7.32842

eV/atom

Energy above Hull

0.0117

eV/atom

Uncorrected Energy

-26.5659

eV/atom

Volume/atom

19.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0014

μB

Mag. Ordering

Unknown

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

Rh · 0.500

Element Family

4d-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

0.6954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.011%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5250

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.096

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.461

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (5)

aaadnwkm aaadwokk aaaeimdl aaaetgsc aaafcurk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980645

Reference Citation

The crystal structure and related material properties of YErRh2 were obtained from the Materials Project database (MP-ID: mp-980645, 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_YErRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80019822
_cell_length_b   4.80019822
_cell_length_c   4.80019822
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YErRh2
_chemical_formula_sum   'Y1 Er1 Rh2'
_cell_volume   78.21004143
_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  0.75000100  0.75000100  0.75000100  1.0
  Er  Er1  1  0.25000100  0.25000100  0.25000100  1.0
  Rh  Rh2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link