Co3Ni

Traditional Materials TRA

MP-ID: mp-1183837 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Co3Ni

MP-ID

mp-1183837

Elements

Sites

Density

9.2291

g/cm³

Volume

84.74

Å³

Cell a

4.9459

Cell b

4.9459

Cell c

4.0001

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 17)

2θ	d (Å)	I	hkl
42.20	2.1417	25.1	(0,2,-2,0)
42.20	2.1417	25.1	(2,0,-2,0)
42.20	2.1416	25.1	(2,-2,0,0)
45.34	2.0001	80.8	(0,0,0,2)
48.20	1.8881	100.0	(0,2,-2,1)
48.20	1.8881	100.0	(2,0,-2,1)
48.20	1.8881	100.0	(2,-2,0,1)
63.66	1.4618	6.7	(0,2,-2,2)
63.66	1.4618	6.7	(0,2,-2,-2)
63.66	1.4618	13.4	(2,0,-2,2)
63.66	1.4618	13.4	(2,-2,0,2)
77.14	1.2365	14.6	(2,2,-4,0)
77.14	1.2365	14.6	(2,-4,2,0)
77.14	1.2365	14.6	(4,-2,-2,0)
85.85	1.1319	16.5	(0,2,-2,3)
85.85	1.1319	16.5	(2,0,-2,3)
85.86	1.1319	16.5	(2,-2,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.02321

eV/atom

Energy/atom

-12.94432

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9443

eV/atom

Volume/atom

10.59

Å³

c/a Ratio

0.8088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.1604

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.143500

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

0.931

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadoqrw aaadwdrl aaaeijfs aaaesufz aaafblnf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183837

Reference Citation

The crystal structure and related material properties of Co3Ni were obtained from the Materials Project database (MP-ID: mp-1183837, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94588831
_cell_length_b   4.94589263
_cell_length_c   4.00013232
_cell_angle_alpha   89.99999863
_cell_angle_beta   89.99999974
_cell_angle_gamma   119.99932504
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Ni
_chemical_formula_sum   'Co6 Ni2'
_cell_volume   84.74165303
_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  0.16499813  0.32999950  0.24999940  1.0
  Co  Co1  1  0.83500241  0.16500312  0.74999957  1.0
  Co  Co2  1  0.32999554  0.16499405  0.74999954  1.0
  Co  Co3  1  0.83500332  0.67000452  0.74999958  1.0
  Co  Co4  1  0.16499966  0.83500063  0.24999942  1.0
  Co  Co5  1  0.67000431  0.83500428  0.24999944  1.0
  Ni  Ni6  1  0.66666568  0.33333294  0.24999938  1.0
  Ni  Ni7  1  0.33333495  0.66666895  0.74999967  1.0

Get direct link