YSiNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072437 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YSiNi4

MP-ID

mp-1072437

Elements

Sites

Density

7.3256

g/cm³

Volume

79.74

Å³

Cell a

4.7739

Cell b

4.7739

Cell c

3.9088

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
21.90	4.0591	11.1	(1,-1,0,0)
22.75	3.9088	9.4	(0,0,0,1)
31.01	2.8841	10.7	(1,0,-1,1)
31.78	2.8156	41.0	(1,-1,0,1)
35.73	2.5128	10.9	(1,1,-2,0)
37.76	2.3826	48.3	(2,-1,-1,0)
42.30	2.1365	36.3	(2,0,-2,0)
42.78	2.1137	95.9	(1,1,-2,1)
44.54	2.0345	100.0	(2,-1,-1,1)
44.65	2.0296	10.7	(2,-2,0,0)
46.46	1.9544	51.5	(0,0,0,2)
48.56	1.8748	18.3	(2,0,-2,1)
50.68	1.8012	12.8	(2,-2,0,1)
51.93	1.7609	2.1	(1,-1,0,2)
58.45	1.5789	3.1	(3,-1,-2,0)
59.96	1.5427	4.6	(1,1,-2,2)
61.28	1.5128	1.5	(2,1,-3,1)
61.35	1.5111	21.6	(2,-1,-1,2)
63.55	1.4640	6.0	(3,-1,-2,1)
64.63	1.4421	19.5	(2,0,-2,2)
64.90	1.4368	3.7	(3,-2,-1,1)
65.54	1.4244	8.7	(3,0,-3,0)
66.41	1.4078	6.3	(2,-2,0,2)
69.47	1.3530	1.3	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.59653

eV/atom

Energy/atom

-6.43902

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4238

eV/atom

Volume/atom

13.29

Å³

c/a Ratio

0.8188

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

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

0.3498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2564

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.732

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

Related Tasks

Related computation task IDs (5)

aaacjany aaadsals aaaemtin aaaeuloa aaafjgpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072437

Reference Citation

The crystal structure and related material properties of YSiNi4 were obtained from the Materials Project database (MP-ID: mp-1072437, 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_YSiNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77394013
_cell_length_b   4.77394013
_cell_length_c   3.90877898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.48139748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSiNi4
_chemical_formula_sum   'Y1 Si1 Ni4'
_cell_volume   79.73637877
_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
  Y  Y0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.34125119  0.65874881  0.00000000  1.0
  Ni  Ni3  1  0.65874881  0.34125119  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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