Li4Mn3V2Cu3O16

High-Entropy Materials HEA

MP-ID: mp-756039 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3V2Cu3O16

MP-ID

mp-756039

Elements

Sites

Density

4.3129

g/cm³

Volume

285.33

Å³

Cell a

5.8768

Cell b

5.8768

Cell c

9.6074

α Angle

88.52

β Angle

88.52

γ Angle

59.35

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
17.38	5.1038	1.6	(1,1,-2,0)
18.48	4.8016	100.0	(0,0,0,2)
19.45	4.5636	29.6	(1,1,-2,1)
19.73	4.5008	49.9	(1,0,-1,1)
19.94	4.4521	21.7	(1,1,-2,-1)
19.97	4.4464	43.7	(1,0,-1,-1)
25.08	3.5504	8.3	(1,1,-2,2)
25.39	3.5074	22.0	(1,0,-1,2)
25.78	3.4561	13.1	(1,0,-1,-2)
25.85	3.4463	4.1	(1,1,-2,-2)
31.62	2.8292	1.7	(2,1,-3,1)
32.15	2.7845	1.1	(1,-1,0,1)
32.57	2.7490	9.1	(1,1,-2,3)
32.90	2.7227	13.2	(1,0,-1,3)
33.35	2.6866	22.5	(1,0,-1,-3)
33.49	2.6761	11.8	(1,1,-2,-3)
35.17	2.5519	8.8	(2,2,-4,0)
35.41	2.5348	23.4	(2,1,-3,2)
35.52	2.5277	13.6	(2,0,-2,0)
36.10	2.4884	21.6	(1,-1,0,2)
36.15	2.4847	14.2	(2,2,-4,1)
36.26	2.4774	16.7	(2,1,-3,-2)
36.63	2.4533	25.2	(2,0,-2,1)
36.71	2.4482	16.6	(2,2,-4,-1)

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Energy Properties

Formation Energy/atom

-1.85835

eV/atom

Energy/atom

-7.02816

eV/atom

Energy above Hull

0.0803

eV/atom

Uncorrected Energy

-6.3354

eV/atom

Volume/atom

10.19

Å³

c/a Ratio

1.6348

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042060

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

2.4865

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.620%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0079

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfuz aaaegidz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756039

Reference Citation

The crystal structure and related material properties of Li4Mn3V2Cu3O16 were obtained from the Materials Project database (MP-ID: mp-756039, 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_Li4Mn3V2Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87680885
_cell_length_b   5.87680885
_cell_length_c   9.60741332
_cell_angle_alpha   88.51540551
_cell_angle_beta   88.51540551
_cell_angle_gamma   59.35111698
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3V2Cu3O16
_chemical_formula_sum   'Li4 Mn3 V2 Cu3 O16'
_cell_volume   285.33175104
_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  0.67178500  0.67178500  0.90173000  1.0
  Li  Li1  1  0.99766800  0.99766800  0.99466600  1.0
  Li  Li2  1  0.00065600  0.00065600  0.48698900  1.0
  Li  Li3  1  0.32431800  0.32431800  0.40541500  1.0
  Mn  Mn4  1  0.82449300  0.82449300  0.21877600  1.0
  Mn  Mn5  1  0.66428200  0.16780300  0.71712100  1.0
  Mn  Mn6  1  0.16780300  0.66428200  0.71712100  1.0
  V  V7  1  0.63902300  0.63902300  0.48062200  1.0
  V  V8  1  0.33382200  0.33382200  0.99318800  1.0
  Cu  Cu9  1  0.82700700  0.33485600  0.20740900  1.0
  Cu  Cu10  1  0.33485600  0.82700700  0.20740900  1.0
  Cu  Cu11  1  0.17109700  0.17109700  0.71292800  1.0
  O  O12  1  0.82118500  0.34306200  0.58959400  1.0
  O  O13  1  0.51025100  0.51025100  0.37093500  1.0
  O  O14  1  0.66754100  0.66754100  0.11378900  1.0
  O  O15  1  0.99620100  0.99620100  0.29626300  1.0
  O  O16  1  0.00253300  0.00253300  0.80602400  1.0
  O  O17  1  0.34306200  0.82118500  0.58959400  1.0
  O  O18  1  0.95653100  0.53078800  0.34656600  1.0
  O  O19  1  0.53078800  0.95653100  0.34656600  1.0
  O  O20  1  0.17810500  0.17810500  0.06380200  1.0
  O  O21  1  0.84351300  0.84351300  0.60879100  1.0
  O  O22  1  0.50695700  0.04588500  0.84909300  1.0
  O  O23  1  0.04588500  0.50695700  0.84909300  1.0
  O  O24  1  0.33777700  0.33777700  0.61567300  1.0
  O  O25  1  0.65476600  0.16207600  0.09291600  1.0
  O  O26  1  0.48593500  0.48593500  0.83319700  1.0
  O  O27  1  0.16207600  0.65476600  0.09291600  1.0

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