Nb2RuW

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982725 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Nb2RuW

MP-ID

mp-982725

Elements

Sites

Density

11.8609

g/cm³

Volume

65.90

Å³

Cell a

4.5339

Cell b

4.5339

Cell c

4.5339

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
24.04	3.7019	6.3	(1,1,1)
27.83	3.2059	4.8	(1,1,0)
39.76	2.2669	100.0	(2,1,1)
47.00	1.9333	3.5	(2,2,1)
49.23	1.8510	1.5	(2,2,2)
57.49	1.6030	16.8	(2,2,0)
63.21	1.4710	1.5	(3,2,2)
65.05	1.4337	2.0	(3,2,1)
72.17	1.3088	33.8	(3,3,2)
77.33	1.2340	1.2	(3,3,3)
85.71	1.1335	10.9	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.15879

eV/atom

Energy/atom

-31.72391

eV/atom

Energy above Hull

0.0111

eV/atom

Uncorrected Energy

-31.7239

eV/atom

Volume/atom

16.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

237.553

GPa

G_VRH

106.444

GPa

Young's Modulus E

277.834

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.232

Vickers Hardness Est.

8.995

GPa

Ductility

Brittle

Anisotropy

0.211

Lame λ

166.590

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 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

1.1857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.588%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3447

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.666

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2110

Homogeneous Poisson ν

0.3050

Debye Temperature

391.7

Sound Velocity

3,348.3

m/s

Homogeneity

0.3050

Related Tasks

Related computation task IDs (5)

aaadnuip aaadwliu aaaehkpy aaaetdjc aaafcwth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982725

Reference Citation

The crystal structure and related material properties of Nb2RuW were obtained from the Materials Project database (MP-ID: mp-982725, 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_Nb2RuW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53388640
_cell_length_b   4.53388640
_cell_length_c   4.53388640
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RuW
_chemical_formula_sum   'Nb2 Ru1 W1'
_cell_volume   65.90174370
_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
  Nb  Nb0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Nb  Nb1  1  0.49999900  0.49999900  0.49999900  1.0
  Ru  Ru2  1  0.24999900  0.24999900  0.24999900  1.0
  W  W3  1  0.75000100  0.75000100  0.75000100  1.0

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