FeGeRu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865191 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

FeGeRu2

MP-ID

mp-865191

Elements

Sites

Density

10.3544

g/cm³

Volume

53.02

Å³

Cell a

4.2169

Cell b

4.2169

Cell c

4.2169

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

Yes

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 6)

2θ	d (Å)	I	hkl
29.97	2.9818	6.0	(1,1,0)
42.89	2.1084	100.0	(2,1,1)
53.21	1.7215	1.6	(2,2,2)
62.27	1.4909	15.9	(2,2,0)
70.64	1.3335	2.1	(3,2,1)
78.59	1.2173	31.8	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.16127

eV/atom

Energy/atom

-8.07173

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0226

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1730

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.078700

μB/Å³

Elastic Properties

K_VRH

223.605

GPa

G_VRH

101.794

GPa

Young's Modulus E

265.147

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.197

Vickers Hardness Est.

8.904

GPa

Ductility

Brittle

Anisotropy

0.056

Lame λ

155.742

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

6.4222

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.287%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1538

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.772

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0560

Homogeneous Poisson ν

0.3020

Debye Temperature

440.6

Sound Velocity

3,503.3

m/s

Homogeneity

0.3020

Related Tasks

Related computation task IDs (5)

aaachwrc aaadwock aaaetczj aaafsmsw aaafzyft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865191

Reference Citation

The crystal structure and related material properties of FeGeRu2 were obtained from the Materials Project database (MP-ID: mp-865191, 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_FeGeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21688582
_cell_length_b   4.21688582
_cell_length_c   4.21688582
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGeRu2
_chemical_formula_sum   'Fe1 Ge1 Ru2'
_cell_volume   53.02253998
_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  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ru  Ru2  1  0.75000000  0.75000000  0.75000000  1.0
  Ru  Ru3  1  0.25000000  0.25000000  0.25000000  1.0

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