MoRu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-975834 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MoRu3

MP-ID

mp-975834

Elements

Sites

Density

11.8085

g/cm³

Volume

112.26

Å³

Cell a

5.4642

Cell b

5.4642

Cell c

4.3415

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 20)

2θ	d (Å)	I	hkl
38.03	2.3661	12.3	(2,0,-2,0)
38.03	2.3661	24.7	(2,-2,0,0)
41.60	2.1708	38.1	(0,0,0,2)
43.56	2.0776	100.0	(2,0,-2,1)
43.56	2.0776	50.0	(0,2,-2,1)
57.63	1.5996	21.4	(2,0,-2,2)
68.71	1.3661	8.3	(4,-2,-2,0)
68.71	1.3661	8.3	(2,2,-4,0)
68.71	1.3661	8.3	(2,-4,2,0)
77.28	1.2346	17.8	(2,0,-2,3)
77.28	1.2346	8.9	(0,2,-2,3)
81.33	1.1830	1.3	(4,0,-4,0)
81.33	1.1830	1.3	(4,-4,0,0)
81.33	1.1830	1.3	(0,4,-4,0)
83.64	1.1562	9.8	(4,-2,-2,2)
83.64	1.1562	9.8	(2,2,-4,2)
83.64	1.1562	9.8	(2,-4,2,2)
84.97	1.1414	7.1	(4,0,-4,1)
84.97	1.1414	7.1	(4,-4,0,1)
84.97	1.1414	7.1	(0,4,-4,1)

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Energy Properties

Formation Energy/atom

-0.05181

eV/atom

Energy/atom

-25.63821

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6382

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

0.7945

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

295.760

GPa

G_VRH

165.564

GPa

Young's Modulus E

418.585

GPa

Poisson Ratio ν

0.264

Pugh Ratio K/G

1.786

Vickers Hardness Est.

17.152

GPa

Ductility

Brittle

Anisotropy

0.033

Lame λ

185.384

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

0.0330

Homogeneous Poisson ν

0.2640

Debye Temperature

513.8

Sound Velocity

4,164.0

m/s

Homogeneity

0.2640

Related Tasks

Related computation task IDs (5)

aaadohmt aaadvwlf aaaekxgg aaaepwja aaafbekc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975834

Reference Citation

The crystal structure and related material properties of MoRu3 were obtained from the Materials Project database (MP-ID: mp-975834, 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_MoRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46418178
_cell_length_b   5.46418035
_cell_length_c   4.34151218
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRu3
_chemical_formula_sum   'Mo2 Ru6'
_cell_volume   112.25916514
_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
  Mo  Mo0  1  0.66666800  0.33333300  0.25000200  1.0
  Mo  Mo1  1  0.33333400  0.66666800  0.75000100  1.0
  Ru  Ru2  1  0.83387890  0.16612310  0.75000100  1.0
  Ru  Ru3  1  0.33224620  0.16612310  0.75000100  1.0
  Ru  Ru4  1  0.83387790  0.66775580  0.75000100  1.0
  Ru  Ru5  1  0.16612310  0.83387790  0.25000200  1.0
  Ru  Ru6  1  0.66775580  0.83387790  0.25000200  1.0
  Ru  Ru7  1  0.16612310  0.33224520  0.25000200  1.0

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