OsRu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974326 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

OsRu3

MP-ID

mp-974326

Elements

Sites

Density

14.9541

g/cm³

Volume

109.59

Å³

Cell a

5.4304

Cell b

5.4304

Cell c

4.2910

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
18.87	4.7029	6.2	(1,0,-1,0)
28.15	3.1698	13.1	(1,0,-1,1)
32.99	2.7152	4.1	(1,1,-2,0)
32.99	2.7152	2.0	(2,-1,-1,0)
38.28	2.3514	12.3	(0,2,-2,0)
38.28	2.3514	24.6	(2,0,-2,0)
42.12	2.1455	37.6	(0,0,0,2)
43.91	2.0621	50.0	(0,2,-2,1)
43.91	2.0621	100.0	(2,0,-2,1)
46.53	1.9520	1.3	(1,0,-1,2)
54.51	1.6834	1.1	(1,1,-2,2)
54.51	1.6834	2.1	(2,-1,-1,2)
56.00	1.6422	1.6	(2,1,-3,1)
56.00	1.6422	3.1	(3,-1,-2,1)
58.21	1.5849	21.6	(2,0,-2,2)
68.58	1.3684	1.2	(1,0,-1,3)
69.20	1.3576	8.5	(2,2,-4,0)
69.20	1.3576	8.5	(2,-4,2,0)
69.20	1.3576	8.5	(4,-2,-2,0)
78.23	1.2220	18.0	(2,0,-2,3)
78.23	1.2220	9.0	(2,-2,0,3)
81.95	1.1757	2.7	(4,0,-4,0)
81.95	1.1757	1.3	(4,-4,0,0)
84.44	1.1472	10.0	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.00931

eV/atom

Energy/atom

-32.32402

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3240

eV/atom

Volume/atom

13.70

Å³

c/a Ratio

0.7902

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

331.196

GPa

G_VRH

215.629

GPa

Young's Modulus E

531.533

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.536

Vickers Hardness Est.

25.066

GPa

Ductility

Ductile

Anisotropy

0.046

Lame λ

187.443

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

0.721

Family

Binary Alloy

Matrix Element

Ru · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0460

Homogeneous Poisson ν

0.2330

Debye Temperature

523.4

Sound Velocity

4,207.2

m/s

Homogeneity

0.2330

Related Tasks

Related computation task IDs (5)

aaadohpb aaadvwao aaaekwcw aaaeqeft aaafbesl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974326

Reference Citation

The crystal structure and related material properties of OsRu3 were obtained from the Materials Project database (MP-ID: mp-974326, 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_OsRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43041554
_cell_length_b   5.43041593
_cell_length_c   4.29098234
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsRu3
_chemical_formula_sum   'Os2 Ru6'
_cell_volume   109.58562027
_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
  Os  Os0  1  0.66666472  0.33333666  0.25000000  1.0
  Os  Os1  1  0.33333489  0.66666444  0.74999900  1.0
  Ru  Ru2  1  0.83255512  0.16744454  0.74999900  1.0
  Ru  Ru3  1  0.33489087  0.16744816  0.74999900  1.0
  Ru  Ru4  1  0.83255126  0.66510761  0.74999900  1.0
  Ru  Ru5  1  0.16743956  0.83255570  0.25000000  1.0
  Ru  Ru6  1  0.66511489  0.83254947  0.25000000  1.0
  Ru  Ru7  1  0.16744769  0.33488642  0.25000000  1.0

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