NdSiNi4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1070857 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NdSiNi4

MP-ID

mp-1070857

Elements

Sites

Density

8.1706

g/cm³

Volume

82.74

Å³

Cell a

4.8417

Cell b

4.8417

Cell c

3.9257

α Angle

90.00

β Angle

90.00

γ Angle

115.96

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
20.40	4.3530	7.0	(1,0,-1,0)
22.65	3.9257	20.9	(0,0,0,1)
30.67	2.9153	30.9	(1,0,-1,1)
31.53	2.8372	52.5	(1,-1,0,1)
34.95	2.5670	15.9	(1,1,-2,0)
37.23	2.4151	53.4	(2,-1,-1,0)
41.49	2.1765	41.2	(2,0,-2,0)
42.06	2.1484	89.4	(1,1,-2,1)
44.02	2.0570	100.0	(2,-1,-1,1)
44.12	2.0526	12.7	(2,-2,0,0)
46.25	1.9628	44.5	(0,0,0,2)
47.78	1.9035	3.5	(2,0,-2,1)
50.15	1.8190	3.6	(2,-2,0,1)
51.04	1.7893	1.6	(1,0,-1,2)
59.06	1.5640	1.7	(3,-2,-1,0)
59.26	1.5592	6.8	(1,1,-2,2)
60.04	1.5409	4.8	(2,1,-3,1)
60.81	1.5232	24.4	(2,-1,-1,2)
62.59	1.4841	9.6	(3,-1,-2,1)
63.86	1.4576	22.3	(2,0,-2,2)
64.09	1.4530	7.3	(3,-2,-1,1)
64.19	1.4510	10.3	(3,0,-3,0)
65.84	1.4186	7.5	(2,-2,0,2)
68.58	1.3684	2.0	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.54771

eV/atom

Energy/atom

-6.10004

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8798

eV/atom

Volume/atom

13.79

Å³

c/a Ratio

0.8108

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

167.643

GPa

G_VRH

62.880

GPa

Young's Modulus E

167.676

GPa

Poisson Ratio ν

0.333

Pugh Ratio K/G

2.666

Vickers Hardness Est.

4.160

GPa

Ductility

Brittle

Anisotropy

0.184

Lame λ

125.723

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3392

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2862

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1840

Homogeneous Poisson ν

0.3330

Debye Temperature

386.3

Sound Velocity

3,112.1

m/s

Homogeneity

0.3330

Related Tasks

Related computation task IDs (5)

aaaciygr aaadrdeo aaaemuek aaaeukcp aaafjkbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070857

Reference Citation

The crystal structure and related material properties of NdSiNi4 were obtained from the Materials Project database (MP-ID: mp-1070857, 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_NdSiNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84169348
_cell_length_b   4.84169348
_cell_length_c   3.92565823
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   115.96431977
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSiNi4
_chemical_formula_sum   'Nd1 Si1 Ni4'
_cell_volume   82.73686503
_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
  Nd  Nd0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.34212279  0.65787721  0.00000000  1.0
  Ni  Ni3  1  0.65787721  0.34212279  -0.00000000  1.0
  Ni  Ni4  1  0.50000000  -0.00000000  0.50000000  1.0
  Ni  Ni5  1  -0.00000000  0.50000000  0.50000000  1.0

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