Re3Ru

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974625 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Re3Ru

MP-ID

mp-974625

Elements

Sites

Density

18.8983

g/cm³

Volume

115.93

Å³

Cell a

5.5182

Cell b

5.5182

Cell c

4.3966

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
18.57	4.7791	3.9	(1,-1,0,0)
18.57	4.7785	3.9	(0,1,-1,0)
18.57	4.7785	3.9	(1,0,-1,0)
27.57	3.2357	2.7	(1,-1,0,-1)
27.57	3.2356	2.7	(1,-1,0,1)
27.57	3.2355	2.7	(0,1,-1,1)
27.57	3.2355	2.7	(1,0,-1,-1)
27.57	3.2354	2.7	(0,1,-1,-1)
27.57	3.2354	2.7	(1,0,-1,1)
32.45	2.7591	2.8	(1,-2,1,0)
32.45	2.7591	2.8	(2,-1,-1,0)
32.45	2.7587	2.8	(1,1,-2,0)
37.64	2.3895	31.7	(2,-2,0,0)
37.65	2.3892	31.8	(0,2,-2,0)
37.65	2.3892	31.8	(2,0,-2,0)
41.06	2.1983	100.0	(0,0,0,2)
43.08	2.0995	65.5	(2,-2,0,-1)
43.09	2.0995	65.5	(2,-2,0,1)
43.09	2.0993	65.4	(0,2,-2,1)
43.09	2.0993	65.4	(2,0,-2,-1)
43.09	2.0993	65.4	(0,2,-2,-1)
43.09	2.0993	65.4	(2,0,-2,1)
53.28	1.7192	1.5	(1,1,-2,2)
56.92	1.6178	9.6	(2,-2,0,-2)

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Energy Properties

Formation Energy/atom

-0.05097

eV/atom

Energy/atom

-45.71506

eV/atom

Energy above Hull

0.0052

eV/atom

Uncorrected Energy

-45.7151

eV/atom

Volume/atom

14.49

Å³

c/a Ratio

0.7967

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

350.663

GPa

G_VRH

184.629

GPa

Young's Modulus E

471.191

GPa

Poisson Ratio ν

0.276

Pugh Ratio K/G

1.899

Vickers Hardness Est.

16.992

GPa

Ductility

Brittle

Anisotropy

0.053

Lame λ

227.577

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 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

0.718

Family

Binary Alloy

Matrix Element

Re · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0530

Homogeneous Poisson ν

0.2760

Debye Temperature

425.0

Sound Velocity

3,480.9

m/s

Homogeneity

0.2760

Related Tasks

Related computation task IDs (5)

aaadocsg aaadvtlu aaaekwwd aaaeqecw aaafbday

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974625

Reference Citation

The crystal structure and related material properties of Re3Ru were obtained from the Materials Project database (MP-ID: mp-974625, 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_Re3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51816521
_cell_length_b   5.51817235
_cell_length_c   4.39656444
_cell_angle_alpha   89.99841634
_cell_angle_beta   90.00157444
_cell_angle_gamma   120.00826856
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Ru
_chemical_formula_sum   'Re6 Ru2'
_cell_volume   115.93053581
_cell_formula_units_Z   2
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
  Re  Re0  1  0.16453815  0.32896735  0.25001205  1.0
  Re  Re1  1  0.67103317  0.83546485  0.25001202  1.0
  Re  Re2  1  0.16454122  0.83545837  0.24998028  1.0
  Re  Re3  1  0.83546407  0.67103719  0.74998601  1.0
  Re  Re4  1  0.32896318  0.16453454  0.74998621  1.0
  Re  Re5  1  0.83546162  0.16454123  0.75001798  1.0
  Ru  Ru6  1  0.33329561  0.66670524  0.75000142  1.0
  Ru  Ru7  1  0.66670499  0.33329623  0.24999703  1.0

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