LiScCu4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202906 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LiScCu4

MP-ID

mp-3202906

Elements

Sites

Density

6.1285

g/cm³

Volume

82.93

Å³

Cell a

4.8950

Cell b

4.8950

Cell c

4.8950

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 17)

2θ	d (Å)	I	hkl
22.24	3.9967	86.8	(1,0,0)
25.74	3.4613	7.4	(1,1,0)
36.72	2.4475	7.8	(1,0,-1)
43.35	2.0872	20.0	(2,0,1)
43.35	2.0872	100.0	(2,1,0)
45.38	1.9984	44.3	(2,0,0)
45.38	1.9984	44.3	(2,2,2)
52.91	1.7306	27.2	(2,2,0)
58.08	1.5881	6.0	(2,0,-1)
58.08	1.5881	12.0	(3,2,2)
59.74	1.5479	1.8	(2,1,-1)
66.13	1.4131	2.0	(3,1,0)
70.71	1.3322	2.0	(3,0,0)
70.71	1.3322	31.1	(3,2,0)
78.10	1.2237	31.6	(2,0,-2)
82.42	1.1701	6.9	(3,1,-1)
82.42	1.1701	4.9	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.16988

eV/atom

Energy/atom

-9.69861

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.6986

eV/atom

Volume/atom

13.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Cu · 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

0.4585

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.149%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3612

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.188

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

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (1)

aaahagas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202906

Reference Citation

The crystal structure and related material properties of LiScCu4 were obtained from the Materials Project database (MP-ID: mp-3202906, 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_LiScCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89495174
_cell_length_b   4.89495145
_cell_length_c   4.89495151
_cell_angle_alpha   59.99999959
_cell_angle_beta   60.00000151
_cell_angle_gamma   60.00000291
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScCu4
_chemical_formula_sum   'Li1 Sc1 Cu4'
_cell_volume   82.93354171
_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
  Cu  Cu2  1  0.62437407  0.62437407  0.62437407  1.0
  Cu  Cu3  1  0.12687679  0.62437407  0.62437407  1.0
  Cu  Cu4  1  0.62437407  0.12687679  0.62437407  1.0
  Cu  Cu5  1  0.62437407  0.62437407  0.12687679  1.0

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