SiNi3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-828 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

SiNi3

MP-ID

mp-828

Elements

Sites

Density

8.1582

g/cm³

Volume

41.56

Å³

Cell a

3.4637

Cell b

3.4637

Cell c

3.4637

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

Yes

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 8)

2θ	d (Å)	I	hkl
25.72	3.4637	9.3	(1,0,0)
36.69	2.4492	7.6	(1,1,0)
45.35	1.9998	100.0	(1,1,1)
52.86	1.7319	46.3	(2,0,0)
59.69	1.5490	3.3	(2,1,0)
66.07	1.4141	2.3	(2,1,1)
78.03	1.2246	27.1	(2,2,0)
83.78	1.1546	1.3	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.43370

eV/atom

Energy/atom

-11.61343

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6134

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

209.083

GPa

G_VRH

104.050

GPa

Young's Modulus E

267.737

GPa

Poisson Ratio ν

0.287

Pugh Ratio K/G

2.009

Vickers Hardness Est.

10.382

GPa

Ductility

Brittle

Anisotropy

0.368

Lame λ

139.716

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

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.931

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3680

Homogeneous Poisson ν

0.2870

Debye Temperature

543.2

Sound Velocity

3,982.3

m/s

Homogeneity

0.2870

Related Tasks

Related computation task IDs (5)

aaadmqtc aaadqyhq aaaehiqa aaaeulpx aaafwyin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-828

Reference Citation

The crystal structure and related material properties of SiNi3 were obtained from the Materials Project database (MP-ID: mp-828, 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_SiNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46374006
_cell_length_b   3.46374006
_cell_length_c   3.46374006
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi3
_chemical_formula_sum   'Si1 Ni3'
_cell_volume   41.55620476
_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
  Si  Si0  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  0.50000000  -0.00000000  1.0
  Ni  Ni3  1  0.50000000  -0.00000000  0.50000000  1.0

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