NaNi3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-976870 · Space group: I4/mmm (#139)
Basic Information
Formula
NaNi3
MP-ID
mp-976870
Elements
2
Sites
4
Density
6.4830
g/cm³
Volume
50.99
ų
Cell a
4.5102
Å
Cell b
4.5102
Å
Cell c
4.5102
Å
α Angle
131.09
°
β Angle
131.09
°
γ Angle
71.67
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.34 | 3.6564 | 3.8 | (1,1,-1) |
| 26.81 | 3.3258 | 12.0 | (1,0,-1) |
| 33.95 | 2.6406 | 3.2 | (1,-1,0) |
| 42.22 | 2.1407 | 100.0 | (2,0,-1) |
| 44.38 | 2.0412 | 3.0 | (2,1,-2) |
| 48.77 | 1.8672 | 32.0 | (1,-1,1) |
| 49.88 | 1.8282 | 14.9 | (2,2,-2) |
| 55.24 | 1.6629 | 1.5 | (2,0,-2) |
| 56.52 | 1.6281 | 2.8 | (2,-1,-1) |
| 61.71 | 1.5031 | 1.1 | (2,2,-3) |
| 68.05 | 1.3777 | 1.6 | (3,0,-2) |
| 71.45 | 1.3203 | 9.2 | (2,-2,0) |
| 72.34 | 1.3063 | 17.7 | (3,1,-3) |
| 86.63 | 1.1237 | 21.2 | (3,-1,-2) |
| 88.32 | 1.1066 | 10.1 | (3,3,-4) |
Energy Properties
Formation Energy/atom
0.51747
eV/atom
Energy/atom
-9.35987
eV/atom
Energy above Hull
0.5175
eV/atom
Uncorrected Energy
-4.1483
eV/atom
Volume/atom
12.75
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
1.3785
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.027030
μB/ų
Elastic Properties
KVRH
96.010
GPa
GVRH
36.546
GPa
Young's Modulus E
97.293
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.627
Vickers Hardness Est.
2.303
GPa
Ductility
Brittle
Anisotropy
1.675
Lame λ
71.646
GPa
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
0.606
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6750
Homogeneous Poisson ν
0.3310
Debye Temperature
339.3
K
Sound Velocity
2,662.7
m/s
Homogeneity
0.3310
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976870
Reference Citation
The crystal structure and related material properties of NaNi3 were obtained from the Materials Project database (MP-ID: mp-976870, 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_NaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51019141
_cell_length_b 4.51019141
_cell_length_c 4.51019141
_cell_angle_alpha 131.08893862
_cell_angle_beta 131.08893862
_cell_angle_gamma 71.67181231
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi3
_chemical_formula_sum 'Na1 Ni3'
_cell_volume 50.98901739
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
