AcYbRh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980005 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AcYbRh2

MP-ID

mp-980005

Elements

Sites

Density

11.4414

g/cm³

Volume

87.93

Å³

Cell a

4.9913

Cell b

4.9913

Cell c

4.9913

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
21.81	4.0754	1.5	(1,1,1)
25.23	3.5294	10.6	(1,1,0)
35.99	2.4957	100.0	(2,1,1)
44.46	2.0377	3.4	(2,2,2)
51.81	1.7647	17.8	(2,2,0)
58.47	1.5784	4.8	(3,2,1)
64.69	1.4409	36.4	(3,3,2)
76.31	1.2478	11.3	(4,2,2)
81.88	1.1765	2.4	(4,3,3)
87.38	1.1161	16.5	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.67501

eV/atom

Energy/atom

-39.03484

eV/atom

Energy above Hull

0.1455

eV/atom

Uncorrected Energy

-39.0348

eV/atom

Volume/atom

21.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0278

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000320

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.591%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5900

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.332

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (5)

aaadnviw aaadwlva aaaetcxv aaafjdfn aaahbafg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980005

Reference Citation

The crystal structure and related material properties of AcYbRh2 were obtained from the Materials Project database (MP-ID: mp-980005, 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…

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Raw CIF Data

# generated using pymatgen
data_AcYbRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99134116
_cell_length_b   4.99134116
_cell_length_c   4.99134116
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcYbRh2
_chemical_formula_sum   'Ac1 Yb1 Rh2'
_cell_volume   87.92993817
_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
  Ac  Ac0  1  0.50000000  0.50000000  0.50000000  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh2  1  0.25000000  0.25000000  0.25000000  1.0
  Rh  Rh3  1  0.75000000  0.75000000  0.75000000  1.0

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