Li3V6Fe4(CuO12)2

High-Entropy Materials HEA

MP-ID: mp-772865 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3V6Fe4(CuO12)2

MP-ID

mp-772865

Elements

Sites

Density

3.6177

g/cm³

Volume

486.97

Å³

Cell a

6.7700

Cell b

8.1983

Cell c

9.9778

α Angle

106.70

β Angle

104.28

γ Angle

103.08

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.82	9.0076	12.0	(0,0,1)
11.90	7.4391	45.4	(0,1,0)
12.37	7.1532	47.0	(0,1,-1)
14.36	6.1692	2.2	(1,0,-1)
15.37	5.7634	2.5	(1,-1,0)
18.02	4.9239	2.1	(0,1,1)
18.04	4.9181	13.3	(1,-1,-1)
18.51	4.7937	12.1	(1,-1,1)
18.96	4.6795	4.6	(0,1,-2)
19.71	4.5038	9.1	(0,0,2)
19.88	4.4654	10.8	(1,0,1)
20.11	4.4146	2.2	(1,0,-2)
22.30	3.9872	2.3	(0,2,-1)
23.62	3.7672	1.8	(1,-2,0)
23.92	3.7195	30.3	(0,2,0)
24.74	3.5983	4.9	(1,-1,-2)
24.90	3.5766	7.6	(0,2,-2)
25.44	3.5012	12.1	(1,-1,2)
26.60	3.3506	8.0	(0,1,2)
27.05	3.2969	74.6	(2,0,-1)
27.18	3.2805	2.6	(1,1,1)
27.23	3.2753	3.3	(2,-1,-1)
27.33	3.2631	38.8	(2,-1,0)
27.70	3.2201	92.6	(0,1,-3)

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Energy Properties

Formation Energy/atom

-2.04816

eV/atom

Energy/atom

-7.71636

eV/atom

Energy above Hull

0.0382

eV/atom

Uncorrected Energy

-6.8007

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.4738

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7269

J/mol·K

Ω Parameter

14.2257

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.456%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9221

smaller = more stable mixing

VEC

4.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.451

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7269

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadztuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772865

Reference Citation

The crystal structure and related material properties of Li3V6Fe4(CuO12)2 were obtained from the Materials Project database (MP-ID: mp-772865, 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…

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Raw CIF Data

# generated using pymatgen
data_Li3V6Fe4(CuO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76997100
_cell_length_b   8.19832924
_cell_length_c   9.97774984
_cell_angle_alpha   106.69839195
_cell_angle_beta   104.28355391
_cell_angle_gamma   103.08317385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V6Fe4(CuO12)2
_chemical_formula_sum   'Li3 V6 Fe4 Cu2 O24'
_cell_volume   486.96728238
_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  0.39523800  0.05747600  0.09955000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.60476200  0.94252400  0.90045000  1.0
  V  V3  1  0.22155500  0.16151400  0.76639000  1.0
  V  V4  1  0.40834900  0.23206000  0.37983900  1.0
  V  V5  1  0.87834400  0.38935300  0.15965100  1.0
  V  V6  1  0.12165600  0.61064700  0.84034900  1.0
  V  V7  1  0.59165100  0.76794000  0.62016100  1.0
  V  V8  1  0.77844500  0.83848600  0.23361000  1.0
  Fe  Fe9  1  0.95531000  0.29605100  0.48897000  1.0
  Fe  Fe10  1  0.62167400  0.55038600  0.89304900  1.0
  Fe  Fe11  1  0.37832600  0.44961400  0.10695100  1.0
  Fe  Fe12  1  0.04469000  0.70394900  0.51103000  1.0
  Cu  Cu13  1  0.71708900  0.21439400  0.70204000  1.0
  Cu  Cu14  1  0.28291100  0.78560600  0.29796000  1.0
  O  O15  1  0.81296600  0.05846700  0.32047100  1.0
  O  O16  1  0.23173900  0.19178500  0.95366700  1.0
  O  O17  1  0.00519100  0.21519500  0.66514100  1.0
  O  O18  1  0.30925600  0.00806400  0.25961200  1.0
  O  O19  1  0.47622500  0.28019700  0.76667800  1.0
  O  O20  1  0.66109700  0.27486500  0.51175000  1.0
  O  O21  1  0.80508900  0.16503900  0.06532100  1.0
  O  O22  1  0.87966100  0.50067400  0.85401200  1.0
  O  O23  1  0.23158500  0.28679300  0.46811800  1.0
  O  O24  1  0.91818900  0.43845400  0.35245800  1.0
  O  O25  1  0.32847100  0.53049600  0.92318700  1.0
  O  O26  1  0.43605900  0.33668500  0.25194800  1.0
  O  O27  1  0.56394100  0.66331500  0.74805200  1.0
  O  O28  1  0.67152900  0.46950400  0.07681300  1.0
  O  O29  1  0.08181100  0.56154600  0.64754200  1.0
  O  O30  1  0.76841500  0.71320700  0.53188200  1.0
  O  O31  1  0.12033900  0.49932600  0.14598800  1.0
  O  O32  1  0.19491100  0.83496100  0.93467900  1.0
  O  O33  1  0.33890300  0.72513500  0.48825000  1.0
  O  O34  1  0.52377500  0.71980300  0.23332200  1.0
  O  O35  1  0.69074400  0.99193600  0.74038800  1.0
  O  O36  1  0.99480900  0.78480500  0.33485900  1.0
  O  O37  1  0.76826100  0.80821500  0.04633300  1.0
  O  O38  1  0.18703400  0.94153300  0.67952900  1.0

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