ZrRu3C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10706 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZrRu3C

MP-ID

mp-10706

Elements

Sites

Density

9.9702

g/cm³

Volume

67.69

Å³

Cell a

4.0755

Cell b

4.0755

Cell c

4.0755

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
21.81	4.0755	1.1	(1,0,0)
38.25	2.3530	100.0	(1,1,1)
44.46	2.0378	53.6	(2,0,0)
64.69	1.4409	33.8	(2,2,0)
77.71	1.2288	36.4	(3,1,1)
81.88	1.1765	11.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.37748

eV/atom

Energy/atom

-22.17161

eV/atom

Energy above Hull

0.0280

eV/atom

Uncorrected Energy

-22.1716

eV/atom

Volume/atom

13.54

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

258.820

GPa

G_VRH

157.252

GPa

Young's Modulus E

392.305

GPa

Poisson Ratio ν

0.247

Pugh Ratio K/G

1.646

Vickers Hardness Est.

18.520

GPa

Ductility

Ductile

Anisotropy

0.090

Lame λ

153.985

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4018

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4063

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.166

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.556

Family

Interstitial Alloy

Matrix Element

Ru · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0900

Homogeneous Poisson ν

0.2470

Debye Temperature

550.4

Sound Velocity

4,407.7

m/s

Homogeneity

0.2470

Related Tasks

Related computation task IDs (5)

aaadmjgs aaadsxtn aaaehbgt aaaeuhlx aaafiiid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10706

Reference Citation

The crystal structure and related material properties of ZrRu3C were obtained from the Materials Project database (MP-ID: mp-10706, 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_ZrRu3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07551650
_cell_length_b   4.07551650
_cell_length_c   4.07551650
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu3C
_chemical_formula_sum   'Zr1 Ru3 C1'
_cell_volume   67.69365555
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru1  1  -0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru2  1  0.50000000  -0.00000000  0.50000000  1.0
  Ru  Ru3  1  0.50000000  0.50000000  -0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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