Li4V2Fe3Cu3O16

High-Entropy Materials HEA

MP-ID: mp-780863 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4V2Fe3Cu3O16

MP-ID

mp-780863

Elements

Sites

Density

4.2771

g/cm³

Volume

288.78

Å³

Cell a

5.9049

Cell b

5.9077

Cell c

9.5387

α Angle

90.25

β Angle

89.93

γ Angle

119.79

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
18.60	4.7693	100.0	(0,0,0,2)
19.62	4.5241	24.6	(0,1,-1,-1)
19.66	4.5162	28.2	(1,0,-1,-1)
19.67	4.5124	21.5	(1,0,-1,1)
19.68	4.5102	23.7	(1,-1,0,1)
19.69	4.5080	23.9	(0,1,-1,1)
19.74	4.4980	25.3	(1,-1,0,-1)
25.45	3.4995	6.5	(0,1,-1,-2)
25.50	3.4930	5.1	(1,0,-1,-2)
25.51	3.4922	7.9	(1,-1,0,2)
25.53	3.4895	8.0	(1,0,-1,2)
25.56	3.4846	6.8	(0,1,-1,2)
25.59	3.4809	6.2	(1,-1,0,-2)
33.09	2.7073	10.2	(0,1,-1,-3)
33.14	2.7035	9.3	(1,-1,0,3)
33.14	2.7030	10.8	(1,0,-1,-3)
33.17	2.7005	10.4	(1,0,-1,3)
33.22	2.6970	10.2	(0,1,-1,3)
33.24	2.6956	10.0	(1,-1,0,-3)
35.00	2.5635	7.6	(0,2,-2,0)
35.02	2.5623	8.6	(2,0,-2,0)
35.13	2.5548	7.0	(2,-2,0,0)
35.63	2.5200	9.8	(1,1,-2,-2)
35.68	2.5161	10.8	(1,-2,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.72342

eV/atom

Energy/atom

-6.81909

eV/atom

Energy above Hull

0.1115

eV/atom

Uncorrected Energy

-6.0634

eV/atom

Volume/atom

10.31

Å³

c/a Ratio

1.6154

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.3865

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063670

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

29.6004

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9802

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.210

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmlf aaaeclai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780863

Reference Citation

The crystal structure and related material properties of Li4V2Fe3Cu3O16 were obtained from the Materials Project database (MP-ID: mp-780863, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4V2Fe3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90484611
_cell_length_b   5.90773228
_cell_length_c   9.53870024
_cell_angle_alpha   90.24909573
_cell_angle_beta   89.92662203
_cell_angle_gamma   119.78978046
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V2Fe3Cu3O16
_chemical_formula_sum   'Li4 V2 Fe3 Cu3 O16'
_cell_volume   288.77591878
_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  0.32250200  0.66219500  0.90315600  1.0
  Li  Li1  1  0.00421800  0.00248200  0.99218800  1.0
  Li  Li2  1  0.01226600  0.00556100  0.48819400  1.0
  Li  Li3  1  0.65761900  0.32714500  0.40281200  1.0
  V  V4  1  0.33206000  0.66531400  0.49827900  1.0
  V  V5  1  0.66599200  0.33184300  0.99728500  1.0
  Fe  Fe6  1  0.65545300  0.82807600  0.22090900  1.0
  Fe  Fe7  1  0.82510000  0.65477900  0.71941700  1.0
  Fe  Fe8  1  0.82526800  0.17042200  0.71878800  1.0
  Cu  Cu9  1  0.17279800  0.82962300  0.21153100  1.0
  Cu  Cu10  1  0.17632200  0.34509300  0.21500900  1.0
  Cu  Cu11  1  0.34692800  0.17472300  0.71491300  1.0
  O  O12  1  0.17044300  0.81965600  0.58663100  1.0
  O  O13  1  0.04665300  0.51867000  0.34976200  1.0
  O  O14  1  0.32611200  0.66695000  0.11093900  1.0
  O  O15  1  0.01221500  0.00198400  0.29543100  1.0
  O  O16  1  0.00575500  0.00310300  0.79996700  1.0
  O  O17  1  0.17093300  0.34954100  0.58725100  1.0
  O  O18  1  0.48391500  0.95947800  0.34975800  1.0
  O  O19  1  0.48246000  0.52221300  0.34944700  1.0
  O  O20  1  0.35075300  0.17982200  0.08396800  1.0
  O  O21  1  0.65507200  0.82687500  0.58698300  1.0
  O  O22  1  0.51896600  0.48094600  0.84804700  1.0
  O  O23  1  0.51870700  0.04006600  0.84795700  1.0
  O  O24  1  0.66903700  0.33457900  0.60586500  1.0
  O  O25  1  0.81768400  0.65253500  0.08686400  1.0
  O  O26  1  0.95766600  0.47889700  0.84916800  1.0
  O  O27  1  0.81710400  0.16772500  0.08731500  1.0

Get direct link