Ir3Ru

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974358 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ir3Ru

MP-ID

mp-974358

Elements

Sites

Density

19.9489

g/cm³

Volume

56.41

Å³

Cell a

4.6986

Cell b

4.6986

Cell c

4.6986

α Angle

131.84

β Angle

131.84

γ Angle

70.48

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
23.18	3.8376	1.7	(1,1,-1)
25.98	3.4299	5.1	(1,0,-1)
33.04	2.7111	1.4	(1,-1,0)
40.75	2.2143	100.0	(2,0,-1)
42.48	2.1281	1.5	(2,1,-2)
47.38	1.9188	16.3	(2,2,-2)
47.42	1.9171	32.5	(1,-1,1)
54.86	1.6734	1.5	(2,-1,-1)
69.29	1.3562	21.1	(3,1,-3)
69.32	1.3556	10.5	(2,-2,0)
83.58	1.1569	12.9	(3,3,-4)
83.64	1.1561	25.7	(3,-1,-2)
88.26	1.1071	11.5	(4,0,-2)

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Energy Properties

Formation Energy/atom

-0.04102

eV/atom

Energy/atom

-45.66667

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.6667

eV/atom

Volume/atom

14.10

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

337.871

GPa

G_VRH

226.427

GPa

Young's Modulus E

555.247

GPa

Poisson Ratio ν

0.226

Pugh Ratio K/G

1.492

Vickers Hardness Est.

26.874

GPa

Ductility

Ductile

Anisotropy

0.223

Lame λ

186.920

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 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

0.721

Family

Binary Alloy

Matrix Element

Ir · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2230

Homogeneous Poisson ν

0.2260

Debye Temperature

459.5

Sound Velocity

3,730.0

m/s

Homogeneity

0.2260

Related Tasks

Related computation task IDs (5)

aaadmekb aaadunwp aaaegwom aaaeslew aaafbrck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974358

Reference Citation

The crystal structure and related material properties of Ir3Ru were obtained from the Materials Project database (MP-ID: mp-974358, 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_Ir3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69861714
_cell_length_b   4.69861714
_cell_length_c   4.69861714
_cell_angle_alpha   131.84114789
_cell_angle_beta   131.84114789
_cell_angle_gamma   70.48003252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Ru
_chemical_formula_sum   'Ir3 Ru1'
_cell_volume   56.41324546
_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
  Ir  Ir0  1  0.74999900  0.25000000  0.49999800  1.0
  Ir  Ir1  1  0.25000000  0.74999900  0.49999800  1.0
  Ir  Ir2  1  0.49999900  0.49999900  0.00000000  1.0
  Ru  Ru3  1  0.00000000  0.00000000  0.00000000  1.0

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