MgNi3

Traditional Materials TRA

MP-ID: mp-1063661 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MgNi3

MP-ID

mp-1063661

Elements

Sites

Density

6.8842

g/cm³

Volume

48.34

Å³

Cell a

3.6427

Cell b

3.6427

Cell c

3.6427

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
24.44	3.6427	11.1	(1,0,0)
34.83	2.5758	8.8	(1,1,0)
43.01	2.1031	100.0	(1,1,1)
50.08	1.8213	46.8	(2,0,0)
56.49	1.6291	4.0	(2,1,0)
62.45	1.4871	2.8	(2,1,1)
73.54	1.2879	27.1	(2,2,0)
78.83	1.2142	1.7	(2,2,1)
84.02	1.1519	1.2	(3,1,0)
89.16	1.0983	32.1	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.06427

eV/atom

Energy/atom

-4.80699

eV/atom

Energy above Hull

0.0936

eV/atom

Uncorrected Energy

-4.8070

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2356

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025560

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

0.824

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (3)

aaacinpv aaaddwba aaadrloe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1063661

Reference Citation

The crystal structure and related material properties of MgNi3 were obtained from the Materials Project database (MP-ID: mp-1063661, 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_MgNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64268200
_cell_length_b   3.64268200
_cell_length_c   3.64268200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi3
_chemical_formula_sum   'Mg1 Ni3'
_cell_volume   48.33522885
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.50000000  1.0

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