Li4Cu3Ni2Sb3O16

High-Entropy Materials HEA

MP-ID: mp-774887 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cu3Ni2Sb3O16

MP-ID

mp-774887

Elements

Sites

Density

5.1652

g/cm³

Volume

307.68

Å³

Cell a

6.0441

Cell b

6.0441

Cell c

9.7240

α Angle

88.90

β Angle

88.90

γ Angle

60.04

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
9.10	9.7216	3.4	(0,0,0,1)
16.93	5.2361	2.9	(1,0,-1,0)
16.95	5.2320	9.9	(1,1,-2,0)
18.25	4.8608	100.0	(0,0,0,2)
19.08	4.6503	29.5	(1,1,-2,1)
19.16	4.6314	37.3	(1,0,-1,1)
19.34	4.5888	24.3	(1,0,-1,-1)
19.44	4.5652	9.6	(1,1,-2,-1)
24.72	3.6011	8.0	(1,1,-2,2)
24.86	3.5822	12.6	(1,0,-1,2)
25.14	3.5429	8.7	(1,0,-1,-2)
25.28	3.5225	9.6	(1,1,-2,-2)
30.97	2.8874	6.9	(1,-1,0,1)
32.17	2.7826	6.0	(1,1,-2,3)
32.33	2.7693	10.3	(1,0,-1,3)
32.66	2.7420	13.8	(1,0,-1,-3)
32.83	2.7280	7.1	(1,1,-2,-3)
34.25	2.6180	14.6	(2,0,-2,0)
34.28	2.6160	8.3	(2,2,-4,0)
34.65	2.5885	18.2	(2,1,-3,2)
34.95	2.5676	17.7	(1,-1,0,2)
35.27	2.5444	17.9	(2,1,-3,-2)
35.33	2.5403	14.6	(2,2,-4,1)
35.41	2.5350	29.7	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.59772

eV/atom

Energy/atom

-5.99229

eV/atom

Energy above Hull

0.0810

eV/atom

Uncorrected Energy

-5.4182

eV/atom

Volume/atom

10.99

Å³

c/a Ratio

1.6088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.8317

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.9579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9449

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjwl aaadyxuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774887

Reference Citation

The crystal structure and related material properties of Li4Cu3Ni2Sb3O16 were obtained from the Materials Project database (MP-ID: mp-774887, 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_Li4Cu3Ni2Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04408948
_cell_length_b   6.04408948
_cell_length_c   9.72395142
_cell_angle_alpha   88.90205569
_cell_angle_beta   88.90205569
_cell_angle_gamma   60.03878068
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu3Ni2Sb3O16
_chemical_formula_sum   'Li4 Cu3 Ni2 Sb3 O16'
_cell_volume   307.67937970
_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  0.33238100  0.33238100  0.10309100  1.0
  Li  Li1  1  0.98856600  0.98856600  0.99578600  1.0
  Li  Li2  1  0.97431700  0.97431700  0.50919400  1.0
  Li  Li3  1  0.66858800  0.66858800  0.62155000  1.0
  Cu  Cu4  1  0.66362200  0.16972300  0.78491000  1.0
  Cu  Cu5  1  0.16972300  0.66362200  0.78491000  1.0
  Cu  Cu6  1  0.83266200  0.83266200  0.28173500  1.0
  Ni  Ni7  1  0.34549600  0.34549600  0.52085500  1.0
  Ni  Ni8  1  0.67057100  0.67057100  0.99727500  1.0
  Sb  Sb9  1  0.17092400  0.17092400  0.78467300  1.0
  Sb  Sb10  1  0.83264600  0.33864900  0.28554200  1.0
  Sb  Sb11  1  0.33864900  0.83264600  0.28554200  1.0
  O  O12  1  0.68230700  0.16523700  0.39573600  1.0
  O  O13  1  0.48159000  0.48159000  0.67010600  1.0
  O  O14  1  0.33350700  0.33350700  0.89262200  1.0
  O  O15  1  0.00277700  0.00277700  0.68928000  1.0
  O  O16  1  0.00969900  0.00969900  0.17951700  1.0
  O  O17  1  0.16523700  0.68230700  0.39573600  1.0
  O  O18  1  0.48188300  0.03824800  0.66108300  1.0
  O  O19  1  0.03824800  0.48188300  0.66108300  1.0
  O  O20  1  0.83979700  0.83979700  0.89354200  1.0
  O  O21  1  0.15535900  0.15535900  0.40043300  1.0
  O  O22  1  0.96546200  0.51317600  0.16494000  1.0
  O  O23  1  0.51317600  0.96546200  0.16494000  1.0
  O  O24  1  0.65759900  0.65759900  0.40097800  1.0
  O  O25  1  0.84913100  0.31751500  0.90087500  1.0
  O  O26  1  0.51640300  0.51640300  0.16529200  1.0
  O  O27  1  0.31751500  0.84913100  0.90087500  1.0

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