ZnNi3
Traditional Materials TRAMP-ID: mp-971758 · Space group: Pm-3m (#221)
Basic Information
Formula
ZnNi3
MP-ID
mp-971758
Elements
2
Sites
4
Density
9.1050
g/cm³
Volume
44.04
ų
Cell a
3.5315
Å
Cell b
3.5315
Å
Cell c
3.5315
Å
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
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 44.43 | 2.0389 | 100.0 | (1,1,1) |
| 51.77 | 1.7657 | 15.5 | (0,2,0) |
| 51.77 | 1.7657 | 15.5 | (0,0,2) |
| 51.77 | 1.7657 | 15.5 | (2,0,0) |
| 76.26 | 1.2486 | 9.0 | (0,2,2) |
| 76.26 | 1.2486 | 9.0 | (2,2,0) |
| 76.26 | 1.2486 | 9.0 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.11347
eV/atom
Energy/atom
-4.76351
eV/atom
Energy above Hull
0.0140
eV/atom
Uncorrected Energy
-11.3106
eV/atom
Volume/atom
11.01
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4842
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.033700
μB/ų
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
A
Score
0.877
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971758
Reference Citation
The crystal structure and related material properties of ZnNi3 were obtained from the Materials Project database (MP-ID: mp-971758, 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
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Raw CIF Data
# generated using pymatgen
data_ZnNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53145767
_cell_length_b 3.53147868
_cell_length_c 3.53146458
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi3
_chemical_formula_sum 'Zn1 Ni3'
_cell_volume 44.04183934
_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 -0.00000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 -0.00000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 -0.00000000 1.0
