ScNi2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-850 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

ScNi2

MP-ID

mp-850

Elements

Sites

Density

6.6974

g/cm³

Volume

80.50

Å³

Cell a

4.8467

Cell b

4.8466

Cell c

4.8467

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.47	3.9573	28.5	(1,0,0)
22.47	3.9573	14.3	(0,0,1)
22.47	3.9573	14.3	(0,1,0)
37.10	2.4233	13.9	(2,1,1)
37.10	2.4233	6.9	(1,1,2)
37.10	2.4233	20.8	(1,2,1)
43.81	2.0666	60.0	(2,1,0)
43.81	2.0666	100.0	(2,2,1)
43.81	2.0666	20.0	(1,0,2)
43.81	2.0666	40.0	(1,2,0)
43.81	2.0666	20.0	(1,-1,1)
45.86	1.9786	31.9	(2,0,0)
45.86	1.9786	63.8	(2,2,2)
45.86	1.9786	31.9	(0,2,0)
53.47	1.7136	26.1	(2,2,0)
58.72	1.5725	4.1	(3,1,1)
58.72	1.5725	2.0	(1,0,-2)
58.72	1.5725	3.0	(2,3,2)
58.72	1.5725	1.0	(1,3,1)
58.72	1.5725	2.0	(1,-2,0)
66.87	1.3991	2.1	(3,1,0)
66.87	1.3991	3.1	(3,0,1)
66.87	1.3991	4.1	(2,-1,-1)
66.87	1.3991	3.1	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.52092

eV/atom

Energy/atom

-6.48517

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2657

eV/atom

Volume/atom

13.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

142.020

GPa

G_VRH

61.092

GPa

Young's Modulus E

160.292

GPa

Poisson Ratio ν

0.312

Pugh Ratio K/G

2.325

Vickers Hardness Est.

5.264

GPa

Ductility

Brittle

Anisotropy

0.349

Lame λ

101.292

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.868

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3490

Homogeneous Poisson ν

0.3120

Debye Temperature

423.2

Sound Velocity

3,378.7

m/s

Homogeneity

0.3120

Related Tasks

Related computation task IDs (5)

aaadmlkz aaadrgxf aaaeldhd aaaeumyy aaafofyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850

Reference Citation

The crystal structure and related material properties of ScNi2 were obtained from the Materials Project database (MP-ID: mp-850, 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_ScNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84664729
_cell_length_b   4.84664386
_cell_length_c   4.84664660
_cell_angle_alpha   59.99997434
_cell_angle_beta   59.99999774
_cell_angle_gamma   59.99997505
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2
_chemical_formula_sum   'Sc2 Ni4'
_cell_volume   80.50237737
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.12500000  0.12499900  0.12500000  1.0
  Sc  Sc1  1  0.87500000  0.87500100  0.87500000  1.0
  Ni  Ni2  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  -0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0

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