NaNi3

Traditional Materials TRA

MP-ID: mp-976872 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

NaNi3

MP-ID

mp-976872

Elements

Sites

Density

6.5090

g/cm³

Volume

50.79

Å³

Cell a

3.7032

Cell b

3.7032

Cell c

3.7032

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

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
24.03	3.7032	11.9	(1,0,0)
34.24	2.6186	9.4	(1,1,0)
42.27	2.1381	100.0	(1,1,1)
49.21	1.8516	46.9	(2,0,0)
55.48	1.6561	4.5	(2,1,0)
61.32	1.5118	3.2	(2,1,1)
72.14	1.3093	26.9	(2,2,0)
77.29	1.2344	2.0	(2,2,1)
82.34	1.1711	1.4	(3,1,0)
87.33	1.1166	31.3	(3,1,1)

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Energy Properties

Formation Energy/atom

0.51644

eV/atom

Energy/atom

-9.36089

eV/atom

Energy above Hull

0.5164

eV/atom

Uncorrected Energy

-4.1493

eV/atom

Volume/atom

12.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3459

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026500

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

0.606

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadobgj aaadwlen aaadyecy aaaethuc aaafsnxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976872

Reference Citation

The crystal structure and related material properties of NaNi3 were obtained from the Materials Project database (MP-ID: mp-976872, 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_NaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70323000
_cell_length_b   3.70323000
_cell_length_c   3.70323000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi3
_chemical_formula_sum   'Na1 Ni3'
_cell_volume   50.78577194
_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  0.00000000  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

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