DySiNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077126 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

DySiNi4

MP-ID

mp-1077126

Elements

Sites

Density

8.9077

g/cm³

Volume

79.29

Å³

Cell a

4.7591

Cell b

4.7591

Cell c

3.9113

α Angle

90.00

β Angle

90.00

γ Angle

116.48

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
20.85	4.2598	12.0	(1,0,-1,0)
22.73	3.9113	24.9	(0,0,0,1)
31.04	2.8811	37.8	(1,0,-1,1)
31.82	2.8123	55.0	(1,-1,0,1)
35.85	2.5050	16.5	(1,1,-2,0)
37.88	2.3752	54.2	(2,-1,-1,0)
42.44	2.1299	40.4	(2,0,-2,0)
42.87	2.1095	85.9	(1,1,-2,1)
44.63	2.0302	100.0	(2,-1,-1,1)
44.80	2.0233	13.4	(2,-2,0,0)
46.43	1.9557	44.3	(0,0,0,2)
48.68	1.8706	1.8	(2,0,-2,1)
50.81	1.7971	2.1	(2,-2,0,1)
51.41	1.7773	2.7	(1,0,-1,2)
56.24	1.6355	1.1	(2,1,-3,0)
60.01	1.5415	7.4	(1,1,-2,2)
60.07	1.5402	2.0	(3,-2,-1,0)
61.41	1.5098	25.4	(2,-1,-1,2)
61.45	1.5089	5.7	(2,1,-3,1)
63.74	1.4602	10.7	(3,-1,-2,1)
64.71	1.4405	22.5	(2,0,-2,2)
65.09	1.4331	7.7	(3,-2,-1,1)
65.77	1.4199	10.2	(3,0,-3,0)
66.49	1.4062	8.1	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.61161

eV/atom

Energy/atom

-6.13898

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3866

eV/atom

Volume/atom

13.22

Å³

c/a Ratio

0.8219

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

Elastic data not available

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

0.6951

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2564

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadmstg aaadspki aaaemdsg aaaeulzq aaafwwse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077126

Reference Citation

The crystal structure and related material properties of DySiNi4 were obtained from the Materials Project database (MP-ID: mp-1077126, 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_DySiNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75911817
_cell_length_b   4.75911817
_cell_length_c   3.91130759
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.48062096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DySiNi4
_chemical_formula_sum   'Dy1 Si1 Ni4'
_cell_volume   79.29381929
_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
  Dy  Dy0  1  0.00000000  0.00000000  -0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.34092322  0.65907678  -0.00000000  1.0
  Ni  Ni3  1  0.65907678  0.34092322  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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