KMoRu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631329 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

KMoRu2

MP-ID

mp-631329

Elements

Sites

Density

8.4416

g/cm³

Volume

66.33

Å³

Cell a

4.5436

Cell b

4.5436

Cell c

4.5436

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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
23.99	3.7098	8.2	(1,0,0)
27.77	3.2128	3.6	(1,1,0)
39.67	2.2718	100.0	(1,0,-1)
46.90	1.9374	4.4	(2,2,1)
49.12	1.8549	1.0	(2,0,0)
57.36	1.6064	16.3	(2,2,0)
63.06	1.4741	1.9	(3,2,2)
64.90	1.4368	1.4	(3,2,1)
72.00	1.3116	32.5	(3,3,2)
77.13	1.2366	1.4	(3,3,1)
85.48	1.1359	10.4	(2,0,-2)

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Energy Properties

Formation Energy/atom

1.42426

eV/atom

Energy/atom

-19.31057

eV/atom

Energy above Hull

1.4588

eV/atom

Uncorrected Energy

-6.2081

eV/atom

Volume/atom

16.58

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

142.296

GPa

G_VRH

48.436

GPa

Young's Modulus E

130.501

GPa

Poisson Ratio ν

0.347

Pugh Ratio K/G

2.938

Vickers Hardness Est.

2.486

GPa

Ductility

Brittle

Anisotropy

0.156

Lame λ

110.005

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

1.6754

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5920

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.895

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

0.1560

Homogeneous Poisson ν

0.3470

Debye Temperature

327.4

Sound Velocity

2,692.1

m/s

Homogeneity

0.3470

Related Tasks

Related computation task IDs (5)

aaadnxxl aaadwmik aaaegiuu aaaescnr aaafczpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631329

Reference Citation

The crystal structure and related material properties of KMoRu2 were obtained from the Materials Project database (MP-ID: mp-631329, 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_KMoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54360230
_cell_length_b   4.54360230
_cell_length_c   4.54360230
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoRu2
_chemical_formula_sum   'K1 Mo1 Ru2'
_cell_volume   66.32632512
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Mo  Mo1  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.75000000  0.75000000  0.75000000  1.0

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