MgNi3

Traditional Materials TRA

MP-ID: mp-1185907 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MgNi3

MP-ID

mp-1185907

Elements

Sites

Density

6.8190

g/cm³

Volume

97.59

Å³

Cell a

5.2038

Cell b

5.2038

Cell c

4.1615

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 17)

2θ	d (Å)	I	hkl
19.70	4.5066	3.8	(1,-1,0,0)
19.70	4.5066	7.6	(1,0,-1,0)
29.21	3.0574	8.1	(1,0,-1,1)
34.47	2.6019	4.7	(2,-1,-1,0)
40.01	2.2533	8.3	(2,-2,0,0)
40.01	2.2533	16.7	(2,0,-2,0)
43.49	2.0808	26.4	(0,0,0,2)
45.79	1.9815	100.0	(2,0,-2,1)
48.17	1.8891	2.1	(1,0,-1,2)
56.64	1.6250	2.0	(2,-1,-1,2)
58.55	1.5764	5.0	(3,-1,-2,1)
60.57	1.5287	13.6	(2,0,-2,2)
72.68	1.3010	14.7	(4,-2,-2,0)
81.48	1.1813	16.2	(2,0,-2,3)
86.35	1.1267	1.5	(4,0,-4,0)
88.67	1.1031	11.4	(4,-2,-2,2)
88.67	1.1031	5.7	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.06313

eV/atom

Energy/atom

-4.80585

eV/atom

Energy above Hull

0.0947

eV/atom

Uncorrected Energy

-4.8058

eV/atom

Volume/atom

12.20

Å³

c/a Ratio

0.7997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2482

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023040

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

0.823

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (1)

aaadygbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185907

Reference Citation

The crystal structure and related material properties of MgNi3 were obtained from the Materials Project database (MP-ID: mp-1185907, 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   5.20380447
_cell_length_b   5.20380447
_cell_length_c   4.16153400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000594
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi3
_chemical_formula_sum   'Mg2 Ni6'
_cell_volume   97.59464577
_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
  Mg  Mg0  1  0.66666700  0.33333300  0.25000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.75000000  1.0
  Ni  Ni2  1  0.15973100  0.31946200  0.25000000  1.0
  Ni  Ni3  1  0.15973100  0.84026900  0.25000000  1.0
  Ni  Ni4  1  0.68053800  0.84026900  0.25000000  1.0
  Ni  Ni5  1  0.31946200  0.15973100  0.75000000  1.0
  Ni  Ni6  1  0.84026900  0.15973100  0.75000000  1.0
  Ni  Ni7  1  0.84026900  0.68053800  0.75000000  1.0

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