ZrRu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017544 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZrRu3

MP-ID

mp-1017544

Elements

Sites

Density

10.4228

g/cm³

Volume

62.84

Å³

Cell a

3.9757

Cell b

3.9757

Cell c

3.9757

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 5)

2θ	d (Å)	I	hkl
39.25	2.2954	100.0	(1,1,1)
45.64	1.9879	48.4	(2,0,0)
66.52	1.4056	30.5	(2,2,0)
80.05	1.1987	35.8	(3,1,1)
84.40	1.1477	10.5	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.19127

eV/atom

Energy/atom

-24.94712

eV/atom

Energy above Hull

0.1782

eV/atom

Uncorrected Energy

-9.2433

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

224.960

GPa

G_VRH

86.307

GPa

Young's Modulus E

229.563

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.607

Vickers Hardness Est.

5.848

GPa

Ductility

Brittle

Anisotropy

0.688

Lame λ

167.422

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.603

Family

Binary Alloy

Matrix Element

Ru · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6880

Homogeneous Poisson ν

0.3300

Debye Temperature

383.5

Sound Velocity

3,226.7

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (5)

aaaddagv aaadntnt aaadwolh aaaettmx aaafiukj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017544

Reference Citation

The crystal structure and related material properties of ZrRu3 were obtained from the Materials Project database (MP-ID: mp-1017544, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZrRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97569700
_cell_length_b   3.97569700
_cell_length_c   3.97569700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu3
_chemical_formula_sum   'Zr1 Ru3'
_cell_volume   62.84052928
_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  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru2  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru3  1  0.00000000  0.50000000  0.50000000  1.0

Get direct link