TaFeRu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867216 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TaFeRu2

MP-ID

mp-867216

Elements

Sites

Density

12.4917

g/cm³

Volume

58.35

Å³

Cell a

4.3536

Cell b

4.3536

Cell c

4.3536

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 17)

2θ	d (Å)	I	hkl
25.05	3.5547	26.6	(1,0,0)
25.05	3.5547	8.9	(1,1,1)
41.48	2.1768	100.0	(1,0,-1)
41.48	2.1768	100.0	(2,1,1)
49.07	1.8564	4.7	(1,1,-1)
49.07	1.8564	9.4	(2,1,0)
49.07	1.8564	4.7	(2,2,1)
60.11	1.5392	32.9	(2,2,0)
66.16	1.4125	4.0	(2,0,-1)
66.16	1.4125	2.0	(3,1,1)
66.16	1.4125	2.0	(3,2,2)
75.67	1.2568	16.5	(2,-1,-1)
75.67	1.2568	33.0	(3,1,0)
75.67	1.2568	16.5	(3,3,2)
81.18	1.1849	2.4	(2,2,-1)
81.18	1.1849	2.4	(3,2,0)
81.18	1.1849	1.2	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.19361

eV/atom

Energy/atom

-9.91505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7689

eV/atom

Volume/atom

14.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7738

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.081820

μB/Å³

Elastic Properties

K_VRH

238.287

GPa

G_VRH

104.493

GPa

Young's Modulus E

273.501

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.280

Vickers Hardness Est.

8.570

GPa

Ductility

Brittle

Anisotropy

0.091

Lame λ

168.625

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

0.7235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2918

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.811

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

0.0910

Homogeneous Poisson ν

0.3090

Debye Temperature

394.0

Sound Velocity

3,234.1

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (5)

aaaciamp aaadwlzo aaaelznr aaaeslks aaafbrfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867216

Reference Citation

The crystal structure and related material properties of TaFeRu2 were obtained from the Materials Project database (MP-ID: mp-867216, 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…

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Raw CIF Data

# generated using pymatgen
data_TaFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35358197
_cell_length_b   4.35358197
_cell_length_c   4.35358194
_cell_angle_alpha   60.00010907
_cell_angle_beta   60.00010923
_cell_angle_gamma   60.00010815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeRu2
_chemical_formula_sum   'Ta1 Fe1 Ru2'
_cell_volume   58.34803682
_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
  Ta  Ta0  1  0.75000077  0.75000072  0.75000072  1.0
  Fe  Fe1  1  0.25000001  0.24999996  0.24999995  1.0
  Ru  Ru2  1  0.49999917  0.49999922  0.49999922  1.0
  Ru  Ru3  1  0.00000005  0.00000010  0.00000011  1.0

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