Co3Ru

Traditional Materials TRA

MP-ID: mp-1183807 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Co3Ru

MP-ID

mp-1183807

Elements

Sites

Density

10.0048

g/cm³

Volume

92.24

Å³

Cell a

5.1106

Cell b

5.1106

Cell c

4.0779

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

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 12)

2θ	d (Å)	I	hkl
20.06	4.4259	2.0	(1,0,-1,0)
29.79	2.9990	8.2	(1,0,-1,1)
35.12	2.5553	3.1	(2,-1,-1,0)
40.77	2.2130	25.1	(2,0,-2,0)
44.43	2.0390	25.9	(0,0,0,2)
46.70	1.9450	100.0	(2,0,-2,1)
57.86	1.5938	1.6	(2,-1,-1,2)
59.75	1.5477	1.1	(3,-1,-2,1)
61.88	1.4995	13.6	(2,0,-2,2)
74.23	1.2777	15.3	(4,-2,-2,0)
83.46	1.1583	16.7	(2,0,-2,3)
88.33	1.1065	2.4	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.11247

eV/atom

Energy/atom

-16.16933

eV/atom

Energy above Hull

0.1125

eV/atom

Uncorrected Energy

-7.5374

eV/atom

Volume/atom

11.53

Å³

c/a Ratio

0.7979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.4301

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.080550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 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

0.811

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadoowc aaadvuid aaadyhtt aaaepozo aaafbbdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183807

Reference Citation

The crystal structure and related material properties of Co3Ru were obtained from the Materials Project database (MP-ID: mp-1183807, 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_Co3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11061216
_cell_length_b   5.11061216
_cell_length_c   4.07789600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Ru
_chemical_formula_sum   'Co6 Ru2'
_cell_volume   92.23858153
_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
  Co  Co0  1  0.16351400  0.32702800  0.25000000  1.0
  Co  Co1  1  0.67297200  0.83648600  0.25000000  1.0
  Co  Co2  1  0.16351400  0.83648600  0.25000000  1.0
  Co  Co3  1  0.83648600  0.67297200  0.75000000  1.0
  Co  Co4  1  0.32702800  0.16351400  0.75000000  1.0
  Co  Co5  1  0.83648600  0.16351400  0.75000000  1.0
  Ru  Ru6  1  0.33333300  0.66666700  0.75000000  1.0
  Ru  Ru7  1  0.66666700  0.33333300  0.25000000  1.0

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