Y2MnRu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201177 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2MnRu3

MP-ID

mp-3201177

Elements

Sites

Density

8.3014

g/cm³

Volume

107.21

Å³

Cell a

5.3016

Cell b

5.3016

Cell c

5.3016

α Angle

60.78

β Angle

60.78

γ Angle

60.78

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
20.32	4.3707	1.2	(0,0,1)
20.32	4.3707	2.4	(1,0,0)
20.64	4.3032	20.3	(1,1,1)
23.60	3.7703	4.9	(1,1,0)
33.41	2.6818	19.5	(1,0,-1)
33.82	2.6504	18.1	(1,1,2)
33.82	2.6504	36.3	(2,1,1)
39.42	2.2858	100.0	(1,1,-1)
39.60	2.2760	72.0	(2,0,1)
39.60	2.2760	36.0	(2,1,0)
39.95	2.2567	56.3	(2,2,1)
41.31	2.1853	54.0	(2,0,0)
41.31	2.1853	27.0	(0,2,0)
41.99	2.1516	23.9	(2,2,2)
48.28	1.8851	8.5	(2,0,2)
48.28	1.8851	4.3	(2,2,0)
53.03	1.7267	1.4	(1,1,3)
53.03	1.7267	2.8	(3,1,1)
59.72	1.5483	2.2	(2,-1,-1)
59.72	1.5483	1.1	(1,1,-2)
59.98	1.5422	6.8	(1,0,3)
59.98	1.5422	13.6	(3,1,0)
60.76	1.5243	2.1	(3,2,3)
60.76	1.5243	1.0	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.10685

eV/atom

Energy/atom

-22.03754

eV/atom

Energy above Hull

0.1942

eV/atom

Uncorrected Energy

-22.0375

eV/atom

Volume/atom

17.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0209

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.4377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4487

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.425

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.389

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.500

Related Tasks

Related computation task IDs (1)

aaahadmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201177

Reference Citation

The crystal structure and related material properties of Y2MnRu3 were obtained from the Materials Project database (MP-ID: mp-3201177, 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_Y2MnRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30157188
_cell_length_b   5.30157169
_cell_length_c   5.30157269
_cell_angle_alpha   60.77547215
_cell_angle_beta   60.77547234
_cell_angle_gamma   60.77547925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MnRu3
_chemical_formula_sum   'Y2 Mn1 Ru3'
_cell_volume   107.20888931
_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  0.62347788  0.62347788  0.62347788  1.0
  Y  Y1  1  0.37652212  0.37652212  0.37652212  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.00000000  0.50000000  0.00000000  1.0
  Ru  Ru4  1  0.50000000  0.00000000  0.00000000  1.0
  Ru  Ru5  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link