NbRu2Cl

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631412 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NbRu2Cl

MP-ID

mp-631412

Elements

Sites

Density

8.6383

g/cm³

Volume

63.53

Å³

Cell a

4.4789

Cell b

4.4789

Cell c

4.4789

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
24.34	3.6570	7.8	(1,1,1)
28.18	3.1670	6.4	(1,1,0)
40.27	2.2394	100.0	(2,1,1)
47.62	1.9098	4.1	(2,2,1)
49.87	1.8285	1.9	(2,2,2)
58.27	1.5835	16.3	(2,2,0)
64.08	1.4531	1.7	(3,1,1)
65.95	1.4163	2.5	(3,2,1)
73.20	1.2929	32.4	(3,1,0)
78.46	1.2190	1.3	(3,3,3)
87.02	1.1197	10.4	(4,2,2)

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Energy Properties

Formation Energy/atom

0.51354

eV/atom

Energy/atom

-7.11113

eV/atom

Energy above Hull

1.1886

eV/atom

Uncorrected Energy

-6.9576

eV/atom

Volume/atom

15.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

167.909

GPa

G_VRH

24.724

GPa

Young's Modulus E

70.702

GPa

Poisson Ratio ν

0.430

Pugh Ratio K/G

6.791

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.115

Lame λ

151.426

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

0.9341

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.361%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5588

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.822

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1150

Homogeneous Poisson ν

0.4300

Debye Temperature

236.5

Sound Velocity

1,922.9

m/s

Homogeneity

0.4300

Related Tasks

Related computation task IDs (5)

aaadasee aaadoazv aaadunhl aaaeteuy aaafizxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631412

Reference Citation

The crystal structure and related material properties of NbRu2Cl were obtained from the Materials Project database (MP-ID: mp-631412, 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_NbRu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47887233
_cell_length_b   4.47887233
_cell_length_c   4.47887233
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRu2Cl
_chemical_formula_sum   'Nb1 Ru2 Cl1'
_cell_volume   63.53178431
_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  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru1  1  0.75000000  0.75000000  0.75000000  1.0
  Ru  Ru2  1  0.25000000  0.25000000  0.25000000  1.0
  Cl  Cl3  1  0.00000000  0.00000000  0.00000000  1.0

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