YInNi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-672299 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YInNi

MP-ID

mp-672299

Elements

Sites

Density

7.2501

g/cm³

Volume

180.31

Å³

Cell a

7.4441

Cell b

7.4441

Cell c

3.7572

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
13.74	6.4468	5.4	(1,0,-1,0)
23.68	3.7572	4.7	(0,0,0,1)
23.91	3.7220	3.6	(2,-1,-1,0)
27.48	3.2461	1.8	(1,0,-1,1)
27.67	3.2234	1.4	(2,0,-2,0)
33.90	2.6442	100.0	(2,-1,-1,1)
36.74	2.4464	78.2	(2,0,-2,1)
36.89	2.4367	63.3	(3,-1,-2,0)
42.05	2.1489	29.8	(3,0,-3,0)
44.31	2.0444	29.6	(3,-1,-2,1)
48.46	1.8786	22.3	(0,0,0,2)
48.82	1.8654	1.6	(3,0,-3,1)
48.94	1.8610	1.4	(4,-2,-2,0)
51.08	1.7880	8.3	(4,-1,-3,0)
55.07	1.6677	2.6	(4,-2,-2,1)
57.04	1.6145	12.8	(4,-1,-3,1)
57.15	1.6117	6.5	(4,0,-4,0)
62.42	1.4878	26.0	(3,-1,-2,2)
62.73	1.4812	5.4	(4,0,-4,1)
62.83	1.4790	4.2	(5,-2,-3,0)
66.06	1.4144	14.5	(3,0,-3,2)
66.46	1.4068	4.7	(5,-1,-4,0)
68.14	1.3762	30.0	(5,-2,-3,1)
71.63	1.3175	5.4	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.48657

eV/atom

Energy/atom

-5.50270

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8359

eV/atom

Volume/atom

20.03

Å³

c/a Ratio

0.5047

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

85.206

GPa

G_VRH

35.401

GPa

Young's Modulus E

93.284

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.407

Vickers Hardness Est.

2.766

GPa

Ductility

Brittle

Anisotropy

0.598

Lame λ

61.605

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3786

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.242%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2994

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.819

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Y-rich Multi-Component

Matrix Element

Y · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5980

Homogeneous Poisson ν

0.3180

Debye Temperature

271.1

Sound Velocity

2,473.8

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (5)

aaadneao aaadrdtz aaaembsz aaaeubup aaafixtc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672299

Reference Citation

The crystal structure and related material properties of YInNi were obtained from the Materials Project database (MP-ID: mp-672299, 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_YInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44407749
_cell_length_b   7.44407749
_cell_length_c   3.75720303
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999990
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YInNi
_chemical_formula_sum   'Y3 In3 Ni3'
_cell_volume   180.30885958
_cell_formula_units_Z   3
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  0.58919096  0.50000000  1.0
  Y  Y1  1  0.58919096  0.00000000  0.50000000  1.0
  Y  Y2  1  0.41080904  0.41080904  0.50000000  1.0
  In  In3  1  -0.00000000  0.25414556  0.00000000  1.0
  In  In4  1  0.25414556  -0.00000000  -0.00000000  1.0
  In  In5  1  0.74585444  0.74585444  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni8  1  0.33333300  0.66666700  -0.00000000  1.0

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