LiCaNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203134 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LiCaNi4

MP-ID

mp-3203134

Elements

Sites

Density

5.7546

g/cm³

Volume

81.31

Å³

Cell a

4.8629

Cell b

4.8629

Cell c

4.8629

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 22)

2θ	d (Å)	I	hkl
22.39	3.9705	20.0	(0,0,1)
22.39	3.9705	60.1	(1,0,0)
25.91	3.4386	2.2	(1,1,0)
25.91	3.4386	4.5	(1,0,1)
36.97	2.4314	2.4	(1,0,-1)
36.97	2.4314	4.8	(2,1,1)
43.65	2.0735	9.1	(1,1,-1)
43.65	2.0735	100.0	(2,1,0)
45.70	1.9853	20.1	(0,0,2)
45.70	1.9853	60.2	(2,0,0)
53.28	1.7193	24.5	(2,2,0)
58.50	1.5777	4.1	(2,0,-1)
58.50	1.5777	12.2	(2,-1,0)
60.17	1.5378	1.3	(2,-1,1)
66.62	1.4038	1.5	(3,1,0)
71.25	1.3235	1.9	(2,2,-1)
71.25	1.3235	18.9	(3,0,0)
71.25	1.3235	9.4	(3,0,2)
78.71	1.2157	14.4	(2,0,-2)
78.71	1.2157	14.4	(4,2,2)
83.09	1.1625	4.9	(3,1,-1)
83.09	1.1625	4.9	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.07759

eV/atom

Energy/atom

-9.63623

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.6362

eV/atom

Volume/atom

13.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0788

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000970

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

0.8101

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4337

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.585

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)

aaahagjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203134

Reference Citation

The crystal structure and related material properties of LiCaNi4 were obtained from the Materials Project database (MP-ID: mp-3203134, 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_LiCaNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86287633
_cell_length_b   4.86287622
_cell_length_c   4.86287636
_cell_angle_alpha   60.00000555
_cell_angle_beta   60.00000632
_cell_angle_gamma   59.99999965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaNi4
_chemical_formula_sum   'Li1 Ca1 Ni4'
_cell_volume   81.31388432
_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  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.12568956  0.12568956  0.12568956  1.0
  Ni  Ni3  1  0.62293131  0.12568956  0.12568956  1.0
  Ni  Ni4  1  0.12568956  0.62293131  0.12568956  1.0
  Ni  Ni5  1  0.12568956  0.12568956  0.62293131  1.0

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