Cu3Ru

Traditional Materials TRA

MP-ID: mp-1184026 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Cu3Ru

MP-ID

mp-1184026

Elements

Sites

Density

9.6048

g/cm³

Volume

100.86

Å³

Cell a

5.2585

Cell b

5.2585

Cell c

4.2120

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 16)

2θ	d (Å)	I	hkl
19.49	4.5540	1.9	(1,0,-1,0)
28.87	3.0922	7.1	(1,0,-1,1)
34.10	2.6292	2.7	(2,-1,-1,0)
39.58	2.2770	37.2	(2,0,-2,0)
42.95	2.1060	39.1	(0,0,0,2)
45.27	2.0030	100.0	(2,0,-2,1)
45.27	2.0030	50.0	(2,-2,0,1)
59.82	1.5461	20.7	(2,0,-2,2)
71.81	1.3146	7.7	(2,2,-4,0)
71.81	1.3146	15.4	(4,-2,-2,0)
80.34	1.1951	25.0	(2,0,-2,3)
85.24	1.1385	3.6	(4,0,-4,0)
87.47	1.1152	9.0	(2,2,-4,2)
87.47	1.1152	18.0	(4,-2,-2,2)
89.09	1.0991	13.0	(4,0,-4,1)
89.09	1.0991	6.5	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

0.27275

eV/atom

Energy/atom

-14.21848

eV/atom

Energy above Hull

0.2728

eV/atom

Uncorrected Energy

-5.1203

eV/atom

Volume/atom

12.61

Å³

c/a Ratio

0.8010

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9773

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 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

0.705

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (5)

aaadbzsp aaadoexn aaadvwnk aaaeqdro aaafbakq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184026

Reference Citation

The crystal structure and related material properties of Cu3Ru were obtained from the Materials Project database (MP-ID: mp-1184026, 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_Cu3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25848560
_cell_length_b   5.25848560
_cell_length_c   4.21198800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Ru
_chemical_formula_sum   'Cu6 Ru2'
_cell_volume   100.86468973
_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
  Cu  Cu0  1  0.16440000  0.32880000  0.25000000  1.0
  Cu  Cu1  1  0.67120000  0.83560000  0.25000000  1.0
  Cu  Cu2  1  0.16440000  0.83560000  0.25000000  1.0
  Cu  Cu3  1  0.83560000  0.67120000  0.75000000  1.0
  Cu  Cu4  1  0.32880000  0.16440000  0.75000000  1.0
  Cu  Cu5  1  0.83560000  0.16440000  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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