VFeRu2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-980749 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

VFeRu2

MP-ID

mp-980749

Elements

Sites

Density

9.6393

g/cm³

Volume

53.22

Å³

Cell a

4.2221

Cell b

4.2221

Cell c

4.2221

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 11)

2θ	d (Å)	I	hkl
29.93	2.9855	25.4	(1,1,0)
42.84	2.1110	100.0	(1,0,-1)
42.84	2.1110	100.0	(2,1,1)
53.14	1.7237	5.4	(2,0,0)
53.14	1.7237	1.8	(2,2,2)
62.19	1.4927	31.4	(2,2,0)
70.54	1.3351	4.8	(2,1,-1)
70.54	1.3351	4.8	(3,2,1)
78.47	1.2188	15.5	(2,-1,-1)
78.47	1.2188	31.0	(3,1,0)
78.47	1.2188	15.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.10692

eV/atom

Energy/atom

-9.13260

eV/atom

Energy above Hull

0.0143

eV/atom

Uncorrected Energy

-20.0534

eV/atom

Volume/atom

13.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6779

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.087900

μB/Å³

Elastic Properties

K_VRH

232.744

GPa

G_VRH

108.030

GPa

Young's Modulus E

280.666

GPa

Poisson Ratio ν

0.299

Pugh Ratio K/G

2.154

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.088

Lame λ

160.724

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.8034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.624%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2454

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.769

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadntor aaadwmxf aaaehbuh aaaetrui aaafbrhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980749

Reference Citation

The crystal structure and related material properties of VFeRu2 were obtained from the Materials Project database (MP-ID: mp-980749, 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_VFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22206129
_cell_length_b   4.22206129
_cell_length_c   4.22206129
_cell_angle_alpha   60.00018504
_cell_angle_beta   60.00018504
_cell_angle_gamma   60.00018504
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeRu2
_chemical_formula_sum   'V1 Fe1 Ru2'
_cell_volume   53.21822989
_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
  V  V0  1  0.74999800  0.74999800  0.74999800  1.0
  Fe  Fe1  1  0.24999900  0.24999900  0.24999900  1.0
  Ru  Ru2  1  0.00000035  0.00000035  0.00000035  1.0
  Ru  Ru3  1  0.50000065  0.50000065  0.50000065  1.0

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