YbPr(CuRu)2

High-Entropy Materials HEA

MP-ID: mp-3248467 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

YbPr(CuRu)2

MP-ID

mp-3248467

Elements

Sites

Density

10.3932

g/cm³

Volume

102.76

Å³

Cell a

5.3171

Cell b

5.3171

Cell c

5.2527

α Angle

60.40

β Angle

60.40

γ Angle

56.74

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
20.43	4.3469	1.1	(0,0,1)
20.99	4.2317	6.9	(1,0,0)
20.99	4.2317	6.9	(0,1,0)
22.97	3.8718	1.8	(1,1,0)
33.79	2.6526	96.6	(1,0,-1)
34.14	2.6263	35.1	(1,1,2)
35.53	2.5265	13.1	(1,-1,0)
38.88	2.3166	70.1	(1,1,-1)
39.19	2.2986	18.1	(2,1,0)
39.19	2.2986	18.1	(1,2,0)
40.42	2.2315	82.9	(1,0,2)
41.33	2.1843	100.0	(2,0,1)
41.55	2.1735	28.5	(0,0,2)
42.74	2.1158	35.9	(2,0,0)
52.94	1.7297	1.1	(1,0,-2)
53.62	1.7094	1.1	(2,1,-1)
55.79	1.6477	2.4	(1,-1,2)
59.30	1.5583	5.6	(1,1,-2)
60.22	1.5367	6.8	(3,1,0)
60.22	1.5367	6.8	(1,3,0)
60.89	1.5213	17.8	(1,0,3)
62.53	1.4855	11.7	(2,2,-1)
62.70	1.4818	16.3	(2,-1,-1)
62.75	1.4807	6.5	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.24511

eV/atom

Energy/atom

-23.32444

eV/atom

Energy above Hull

0.0329

eV/atom

Uncorrected Energy

-23.3244

eV/atom

Volume/atom

17.13

Å³

c/a Ratio

0.9879

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

Cu · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

3.0307

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4575

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvlb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248467

Reference Citation

The crystal structure and related material properties of YbPr(CuRu)2 were obtained from the Materials Project database (MP-ID: mp-3248467, 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_YbPr(CuRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31707666
_cell_length_b   5.31707629
_cell_length_c   5.25264659
_cell_angle_alpha   60.40004084
_cell_angle_beta   60.40004309
_cell_angle_gamma   56.73932519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPr(CuRu)2
_chemical_formula_sum   'Yb1 Pr1 Cu2 Ru2'
_cell_volume   102.76170919
_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
  Yb  Yb0  1  0.75696514  0.75696514  0.74303486  1.0
  Pr  Pr1  1  0.99320657  0.99320657  0.00679343  1.0
  Cu  Cu2  1  0.37463687  0.37463687  0.38105208  1.0
  Cu  Cu3  1  0.37463687  0.37463687  0.86967318  1.0
  Ru  Ru4  1  0.87674204  0.37381151  0.37472272  1.0
  Ru  Ru5  1  0.37381151  0.87674204  0.37472272  1.0

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