ZnNi3

Traditional Materials TRA

MP-ID: mp-971804 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ZnNi3

MP-ID

mp-971804

Elements

Sites

Density

9.0789

g/cm³

Volume

44.17

Å³

Cell a

4.2739

Cell b

4.2739

Cell c

4.2739

α Angle

130.45

β Angle

130.45

γ Angle

72.69

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 5)

2θ	d (Å)	I	hkl
44.40	2.0401	100.0	(2,0,-1)
50.99	1.7910	32.5	(1,-1,1)
53.22	1.7213	14.2	(2,2,-2)
75.00	1.2664	9.4	(2,-2,0)
76.81	1.2410	17.5	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.11606

eV/atom

Energy/atom

-4.76610

eV/atom

Energy above Hull

0.0114

eV/atom

Uncorrected Energy

-11.3122

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5695

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.035530

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

0.879

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadnqvu aaadusbp aaaemqif aaaetszi aaafistq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971804

Reference Citation

The crystal structure and related material properties of ZnNi3 were obtained from the Materials Project database (MP-ID: mp-971804, 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_ZnNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27390385
_cell_length_b   4.27390385
_cell_length_c   4.27390385
_cell_angle_alpha   130.45115960
_cell_angle_beta   130.45115960
_cell_angle_gamma   72.68653484
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi3
_chemical_formula_sum   'Zn1 Ni3'
_cell_volume   44.16868886
_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  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.74999900  0.25000000  0.49999900  1.0
  Ni  Ni2  1  0.25000000  0.74999900  0.49999900  1.0
  Ni  Ni3  1  0.49999900  0.49999900  0.00000000  1.0

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