CoNi3

Traditional Materials TRA

MP-ID: mp-1183785 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CoNi3

MP-ID

mp-1183785

Elements

Sites

Density

9.2232

g/cm³

Volume

84.62

Å³

Cell a

4.9178

Cell b

4.9178

Cell c

4.0404

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 10)

2θ	d (Å)	I	hkl
42.45	2.1295	12.4	(2,-2,0,0)
42.45	2.1295	24.8	(2,0,-2,0)
44.87	2.0202	42.0	(0,0,0,2)
48.31	1.8838	50.0	(2,-2,0,1)
48.31	1.8838	100.0	(2,0,-2,1)
63.47	1.4656	20.6	(2,0,-2,2)
77.67	1.2294	14.6	(4,-2,-2,0)
77.67	1.2294	7.3	(2,2,-4,0)
85.26	1.1383	8.5	(2,-2,0,3)
85.26	1.1383	17.0	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

0.02248

eV/atom

Energy/atom

-12.27237

eV/atom

Energy above Hull

0.0302

eV/atom

Uncorrected Energy

-12.2724

eV/atom

Volume/atom

10.58

Å³

c/a Ratio

0.8216

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.3051

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.098140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.911

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadolsz aaadvyzt aaaempaa aaaeqmcp aaafbmvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183785

Reference Citation

The crystal structure and related material properties of CoNi3 were obtained from the Materials Project database (MP-ID: mp-1183785, 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_CoNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91774764
_cell_length_b   4.91774764
_cell_length_c   4.04043444
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001540
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi3
_chemical_formula_sum   'Co2 Ni6'
_cell_volume   84.62352398
_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  0.33333300  0.66666700  0.75000000  1.0
  Co  Co1  1  0.66666700  0.33333400  0.25000000  1.0
  Ni  Ni2  1  0.16695210  0.33390320  0.25000000  1.0
  Ni  Ni3  1  0.66609780  0.83304790  0.25000000  1.0
  Ni  Ni4  1  0.16695010  0.83304890  0.25000000  1.0
  Ni  Ni5  1  0.83304976  0.66609951  0.75000000  1.0
  Ni  Ni6  1  0.33390049  0.16695024  0.75000000  1.0
  Ni  Ni7  1  0.83304976  0.16695024  0.75000000  1.0

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