LiScNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203222 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LiScNi4

MP-ID

mp-3203222

Elements

Sites

Density

6.3093

g/cm³

Volume

75.45

Å³

Cell a

4.7430

Cell b

4.7430

Cell c

4.7430

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
22.96	3.8727	53.6	(0,1,0)
22.96	3.8727	53.6	(1,0,0)
26.58	3.3538	6.7	(1,0,1)
26.58	3.3538	3.3	(1,1,0)
37.94	2.3715	1.8	(0,1,-1)
37.94	2.3715	7.2	(1,2,1)
37.94	2.3715	1.8	(2,1,1)
44.81	2.0224	37.5	(1,0,2)
44.81	2.0224	100.0	(1,1,-1)
44.81	2.0224	12.5	(2,2,1)
46.92	1.9363	53.9	(0,2,0)
46.92	1.9363	53.9	(2,0,0)
54.74	1.6769	21.3	(2,0,2)
54.74	1.6769	10.7	(2,2,0)
60.13	1.5388	3.5	(0,1,-2)
60.13	1.5388	12.2	(2,0,-1)
60.13	1.5388	5.2	(3,2,2)
61.86	1.4999	1.1	(2,1,-1)
68.53	1.3692	1.3	(2,-1,-1)
68.53	1.3692	1.1	(3,2,3)
73.34	1.2909	2.5	(0,0,3)
73.34	1.2909	18.0	(2,0,3)
73.34	1.2909	12.8	(2,2,-1)
73.34	1.2909	7.7	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.30537

eV/atom

Energy/atom

-10.59072

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.5907

eV/atom

Volume/atom

12.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8716

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011550

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

0.4438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.720%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3657

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.868

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)

aaahagmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203222

Reference Citation

The crystal structure and related material properties of LiScNi4 were obtained from the Materials Project database (MP-ID: mp-3203222, 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_LiScNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74302402
_cell_length_b   4.74302440
_cell_length_c   4.74302511
_cell_angle_alpha   60.00000870
_cell_angle_beta   60.00000607
_cell_angle_gamma   60.00001062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScNi4
_chemical_formula_sum   'Li1 Sc1 Ni4'
_cell_volume   75.44860126
_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
  Sc  Sc1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.62455279  0.62455279  0.12634162  1.0
  Ni  Ni3  1  0.62455279  0.12634162  0.62455279  1.0
  Ni  Ni4  1  0.12634162  0.62455279  0.62455279  1.0
  Ni  Ni5  1  0.62455279  0.62455279  0.62455279  1.0

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