Zn3Ni

Traditional Materials TRA

MP-ID: mp-971941 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zn3Ni

MP-ID

mp-971941

Elements

Sites

Density

8.3658

g/cm³

Volume

50.60

Å³

Cell a

4.6423

Cell b

4.6423

Cell c

4.6423

α Angle

134.20

β Angle

134.20

γ Angle

66.78

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
42.37	2.1332	100.0	(1,1,0)
46.88	1.9380	18.4	(2,2,-2)
50.52	1.8066	29.2	(1,-1,1)
71.38	1.3215	19.3	(3,1,-1)
74.24	1.2774	8.5	(0,0,2)
83.93	1.1530	12.1	(3,3,-2)
89.41	1.0959	20.9	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.16912

eV/atom

Energy/atom

-2.55896

eV/atom

Energy above Hull

0.0283

eV/atom

Uncorrected Energy

-9.8385

eV/atom

Volume/atom

12.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 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

0.913

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (5)

aaadmeqk aaadwndb aaaekybh aaaetqpc aaafbrjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971941

Reference Citation

The crystal structure and related material properties of Zn3Ni were obtained from the Materials Project database (MP-ID: mp-971941, 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_Zn3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64227221
_cell_length_b   4.64227221
_cell_length_c   4.64227221
_cell_angle_alpha   134.19623403
_cell_angle_beta   134.19623403
_cell_angle_gamma   66.78166865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ni
_chemical_formula_sum   'Zn3 Ni1'
_cell_volume   50.59975795
_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
  Zn  Zn0  1  0.75000000  0.25000000  0.50000000  1.0
  Zn  Zn1  1  0.25000000  0.75000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

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