Ce(YRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248305 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ce(YRu)2

MP-ID

mp-3248305

Elements

Sites

Density

7.6046

g/cm³

Volume

113.56

Å³

Cell a

5.8684

Cell b

5.8684

Cell c

5.8684

α Angle

138.68

β Angle

119.23

γ Angle

76.15

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
17.76	4.9944	12.4	(0,1,-1)
19.21	4.6196	55.5	(1,1,-1)
26.24	3.3963	1.6	(0,0,1)
30.11	2.9682	5.3	(1,-1,1)
32.73	2.7364	100.0	(1,1,-2)
32.76	2.7338	28.4	(1,2,-2)
32.76	2.7338	28.4	(2,1,-1)
35.96	2.4972	19.9	(0,2,-2)
36.35	2.4712	25.8	(2,1,-2)
38.57	2.3342	69.7	(0,1,-2)
38.57	2.3342	69.7	(1,-2,1)
38.99	2.3098	25.6	(2,2,-2)
43.72	2.0705	39.8	(1,-1,-1)
46.96	1.9349	2.0	(1,-2,2)
47.54	1.9126	2.1	(1,0,-2)
47.61	1.9100	2.0	(2,2,-3)
47.61	1.9100	6.0	(2,2,-1)
47.90	1.8992	14.7	(1,2,-3)
48.16	1.8894	9.9	(2,0,-2)
54.00	1.6982	2.0	(0,0,2)
54.37	1.6875	1.7	(3,2,-3)
55.15	1.6654	18.4	(0,2,-3)
55.17	1.6648	14.7	(0,3,-3)
55.69	1.6505	24.4	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.44899

eV/atom

Energy/atom

-24.91237

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9124

eV/atom

Volume/atom

22.71

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

Y · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4166

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4978

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Y-rich Multi-Component

Matrix Element

Y · 0.400

Related Tasks

Related computation task IDs (1)

aaahcvev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248305

Reference Citation

The crystal structure and related material properties of Ce(YRu)2 were obtained from the Materials Project database (MP-ID: mp-3248305, 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_Ce(YRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86841594
_cell_length_b   5.86841607
_cell_length_c   5.86841639
_cell_angle_alpha   138.68071220
_cell_angle_beta   119.23134734
_cell_angle_gamma   76.15010128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(YRu)2
_chemical_formula_sum   'Ce1 Y2 Ru2'
_cell_volume   113.56247436
_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
  Ce  Ce0  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.69029528  0.19029528  0.50000000  1.0
  Y  Y2  1  0.30970472  0.80970372  0.50000000  1.0
  Ru  Ru3  1  0.74523240  0.50000000  0.24523240  1.0
  Ru  Ru4  1  0.25476760  0.50000000  0.75476660  1.0

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