FeSnRu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-636599 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

FeSnRu2

MP-ID

mp-636599

Elements

Sites

Density

10.6346

g/cm³

Volume

58.82

Å³

Cell a

4.3653

Cell b

4.3653

Cell c

4.3653

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 8)

2θ	d (Å)	I	hkl
24.98	3.5642	6.2	(1,1,1)
41.37	2.1826	100.0	(2,1,1)
48.93	1.8614	3.6	(2,2,1)
59.94	1.5434	16.5	(2,2,0)
65.96	1.4163	1.7	(3,2,2)
75.44	1.2601	33.3	(3,3,2)
80.91	1.1881	1.4	(3,3,3)
89.89	1.0913	11.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.01635

eV/atom

Energy/atom

-7.77345

eV/atom

Energy above Hull

0.0587

eV/atom

Uncorrected Energy

-7.7734

eV/atom

Volume/atom

14.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0930

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069590

μB/Å³

Elastic Properties

K_VRH

200.710

GPa

G_VRH

88.857

GPa

Young's Modulus E

232.291

GPa

Poisson Ratio ν

0.307

Pugh Ratio K/G

2.259

Vickers Hardness Est.

7.641

GPa

Ductility

Brittle

Anisotropy

0.262

Lame λ

141.472

GPa

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

42.0165

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.694%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1593

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.387

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2620

Homogeneous Poisson ν

0.3070

Debye Temperature

392.6

Sound Velocity

3,231.6

m/s

Homogeneity

0.3070

Related Tasks

Related computation task IDs (5)

aaadmjyb aaadstet aaaebzeu aaaeukfy aaafdgzs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636599

Reference Citation

The crystal structure and related material properties of FeSnRu2 were obtained from the Materials Project database (MP-ID: mp-636599, 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_FeSnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36526856
_cell_length_b   4.36526856
_cell_length_c   4.36526856
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSnRu2
_chemical_formula_sum   'Fe1 Sn1 Ru2'
_cell_volume   58.81903628
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn1  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru2  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru3  1  0.75000000  0.75000000  0.75000000  1.0

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