Ni3I

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973896 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ni3I

MP-ID

mp-973896

Elements

Sites

Density

9.2121

g/cm³

Volume

54.61

Å³

Cell a

4.6811

Cell b

4.6811

Cell c

4.6811

α Angle

132.55

β Angle

132.55

γ Angle

69.36

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 17)

2θ	d (Å)	I	hkl
23.10	3.8495	4.0	(1,1,-1)
26.34	3.3834	11.6	(1,0,0)
33.65	2.6634	3.0	(0,0,1)
41.22	2.1903	100.0	(1,1,0)
42.63	2.1209	3.2	(2,1,-1)
47.22	1.9248	16.6	(2,2,-2)
48.33	1.8833	31.0	(1,-1,1)
54.22	1.6917	1.6	(2,0,0)
55.87	1.6456	3.0	(1,0,1)
59.23	1.5600	1.3	(2,2,-1)
66.38	1.4082	1.8	(2,1,0)
69.88	1.3461	19.4	(3,1,-1)
70.75	1.3317	9.3	(0,0,2)
83.65	1.1560	11.7	(3,3,-2)
85.30	1.1379	22.4	(2,0,1)
85.42	1.1365	1.0	(3,2,-1)
89.49	1.0951	10.1	(2,2,0)

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Energy Properties

Formation Energy/atom

0.43184

eV/atom

Energy/atom

-4.28427

eV/atom

Energy above Hull

0.5744

eV/atom

Uncorrected Energy

-4.1895

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001870

μB/Å³

Elastic Properties

K_VRH

140.931

GPa

G_VRH

23.914

GPa

Young's Modulus E

67.901

GPa

Poisson Ratio ν

0.420

Pugh Ratio K/G

5.893

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.659

Lame λ

124.988

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

Score

0.606

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6590

Homogeneous Poisson ν

0.4200

Debye Temperature

272.9

Sound Velocity

1,828.8

m/s

Homogeneity

0.4200

Related Tasks

Related computation task IDs (5)

aaadcltm aaadnutr aaadwosc aaaetham aaafxeny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973896

Reference Citation

The crystal structure and related material properties of Ni3I were obtained from the Materials Project database (MP-ID: mp-973896, 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_Ni3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68106754
_cell_length_b   4.68106754
_cell_length_c   4.68106754
_cell_angle_alpha   132.55266735
_cell_angle_beta   132.55266735
_cell_angle_gamma   69.35753705
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3I
_chemical_formula_sum   'Ni3 I1'
_cell_volume   54.61477306
_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
  Ni  Ni0  1  0.75000000  0.25000000  0.50000000  1.0
  Ni  Ni1  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  I  I3  1  0.00000000  0.00000000  0.00000000  1.0

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