Y2BeRu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203058 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y2BeRu2

MP-ID

mp-3203058

Elements

Sites

Density

7.1101

g/cm³

Volume

90.84

Å³

Cell a

5.5350

Cell b

5.5350

Cell c

5.5350

α Angle

143.88

β Angle

111.19

γ Angle

80.26

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
17.63	5.0305	6.0	(1,0,0)
20.99	4.2321	6.1	(1,1,-1)
28.06	3.1801	34.0	(1,0,-1)
29.69	3.0086	22.7	(0,0,1)
29.69	3.0086	22.7	(1,-1,0)
34.89	2.5719	20.3	(2,1,-1)
35.70	2.5153	100.0	(2,0,0)
36.65	2.4521	25.0	(1,1,-2)
36.65	2.4521	8.3	(0,2,-1)
40.45	2.2299	39.4	(0,1,-2)
40.45	2.2299	39.4	(2,-1,0)
41.43	2.1793	30.4	(2,1,-2)
41.43	2.1793	30.4	(1,2,-1)
42.73	2.1160	19.7	(2,2,-2)
44.77	2.0245	2.2	(2,-1,1)
51.08	1.7881	1.6	(2,1,0)
51.27	1.7819	3.1	(1,-1,2)
51.27	1.7819	3.1	(2,-2,1)
52.19	1.7526	4.3	(3,1,-1)
52.90	1.7308	1.5	(3,1,-2)
53.40	1.7158	19.2	(1,-1,-1)
54.74	1.6768	3.1	(3,0,0)
55.99	1.6423	3.6	(0,2,-3)
55.99	1.6423	3.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.36416

eV/atom

Energy/atom

-19.52701

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5270

eV/atom

Volume/atom

18.17

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

0.4289

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.470%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4418

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.420

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)

aaahaggo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203058

Reference Citation

The crystal structure and related material properties of Y2BeRu2 were obtained from the Materials Project database (MP-ID: mp-3203058, 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_Y2BeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53499162
_cell_length_b   5.53499105
_cell_length_c   5.53499230
_cell_angle_alpha   143.88307769
_cell_angle_beta   111.18723941
_cell_angle_gamma   80.25678272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BeRu2
_chemical_formula_sum   'Y2 Be1 Ru2'
_cell_volume   90.84142141
_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  0.70395724  0.20395724  0.50000000  1.0
  Y  Y1  1  0.29604276  0.79604276  0.50000000  1.0
  Be  Be2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.75696919  0.50000000  0.25696919  1.0
  Ru  Ru4  1  0.24303081  0.50000000  0.74303081  1.0

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