LiYNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202829 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LiYNi4

MP-ID

mp-3202829

Elements

Sites

Density

6.7980

g/cm³

Volume

80.76

Å³

Cell a

4.8518

Cell b

4.8518

Cell c

4.8518

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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
22.44	3.9615	52.0	(1,0,0)
25.97	3.4308	19.3	(1,0,1)
25.97	3.4308	9.7	(1,1,0)
37.06	2.4259	4.3	(1,2,1)
37.06	2.4259	21.7	(1,0,-1)
43.76	2.0688	100.0	(2,0,1)
43.76	2.0688	50.0	(1,1,-1)
45.81	1.9807	38.2	(0,2,0)
45.81	1.9807	38.2	(2,0,0)
53.41	1.7154	12.5	(2,2,0)
58.65	1.5741	2.8	(1,3,1)
58.65	1.5741	8.3	(2,0,-1)
60.33	1.5343	7.4	(3,2,1)
66.79	1.4006	4.4	(1,3,0)
66.79	1.4006	4.4	(3,1,0)
71.44	1.3205	2.6	(0,3,0)
71.44	1.3205	29.7	(3,3,3)
71.44	1.3205	10.7	(2,2,-1)
78.93	1.2130	5.8	(2,4,2)
78.93	1.2130	17.5	(2,-2,0)
78.93	1.2130	11.7	(4,2,2)
83.32	1.1598	3.1	(2,4,1)
83.32	1.1598	2.8	(4,3,2)
84.77	1.1436	2.0	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.27560

eV/atom

Energy/atom

-12.04680

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0468

eV/atom

Volume/atom

13.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

0.000

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

0.5974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3881

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.442

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 (1)

aaahafxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202829

Reference Citation

The crystal structure and related material properties of LiYNi4 were obtained from the Materials Project database (MP-ID: mp-3202829, 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_LiYNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85181223
_cell_length_b   4.85181277
_cell_length_c   4.85181230
_cell_angle_alpha   59.99999649
_cell_angle_beta   59.99999286
_cell_angle_gamma   59.99999887
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYNi4
_chemical_formula_sum   'Li1 Y1 Ni4'
_cell_volume   80.76012312
_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
  Li  Li0  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.62409571  0.62409571  0.12771288  1.0
  Ni  Ni3  1  0.62409571  0.12771288  0.62409571  1.0
  Ni  Ni4  1  0.12771288  0.62409571  0.62409571  1.0
  Ni  Ni5  1  0.62409571  0.62409571  0.62409571  1.0

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