Li3V6Fe4(CuO12)2

高熵材料 HEA

MP-ID: mp-807977 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3V6Fe4(CuO12)2

MP-ID

mp-807977

Elements

Sites

Density

3.6177

g/cm³

Volume

486.97

Å³

Cell a

8.1983

Cell b

9.9778

Cell c

6.7700

α Angle

104.28

β Angle

103.08

γ Angle

106.70

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
11.90	7.4391	4.4	(1,0,0)
12.37	7.1532	1.7	(1,-1,0)
14.25	6.2152	16.5	(0,0,1)
14.36	6.1692	1.5	(0,1,-1)
15.37	5.7634	15.9	(1,0,-1)
18.02	4.9239	7.3	(1,1,0)
18.04	4.9181	7.0	(1,1,-1)
18.96	4.6795	100.0	(1,-2,0)
19.31	4.5958	6.1	(1,-1,1)
19.71	4.5038	6.0	(0,2,0)
20.11	4.4146	46.6	(0,2,-1)
22.05	4.0314	3.1	(1,-2,1)
23.62	3.7672	1.4	(2,0,-1)
23.92	3.7195	3.1	(2,0,0)
24.74	3.5983	7.1	(1,2,-1)
24.90	3.5766	5.2	(2,-2,0)
25.44	3.5012	10.2	(1,-2,-1)
26.60	3.3506	10.5	(1,2,0)
27.13	3.2870	5.6	(2,1,-1)
27.18	3.2805	1.4	(1,1,1)
27.70	3.2201	1.1	(1,-3,0)
28.25	3.1586	5.4	(2,-2,-1)
28.73	3.1076	10.2	(0,0,2)
28.87	3.0926	1.7	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.38673

eV/atom

Energy/atom

-6.05493

eV/atom

Energy above Hull

1.6997

eV/atom

Uncorrected Energy

-5.1392

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

0.8258

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.4101

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.031650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

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 (2)

aaabtzgb aaabwbxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807977

Reference Citation

The crystal structure and related material properties of Li3V6Fe4(CuO12)2 were obtained from the Materials Project database (MP-ID: mp-807977, 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_Li3V6Fe4(CuO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19833000
_cell_length_b   9.97775036
_cell_length_c   6.76997112
_cell_angle_alpha   104.28354970
_cell_angle_beta   103.08317099
_cell_angle_gamma   106.69839611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V6Fe4(CuO12)2
_chemical_formula_sum   'Li3 V6 Fe4 Cu2 O24'
_cell_volume   486.96736914
_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  0.09955000  0.39523800  0.05747600  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.90045000  0.60476200  0.94252400  1.0
  V  V3  1  0.76639000  0.22155500  0.16151400  1.0
  V  V4  1  0.37983900  0.40834900  0.23206000  1.0
  V  V5  1  0.15965100  0.87834400  0.38935300  1.0
  V  V6  1  0.84034900  0.12165600  0.61064700  1.0
  V  V7  1  0.62016100  0.59165100  0.76794000  1.0
  V  V8  1  0.23361000  0.77844500  0.83848600  1.0
  Fe  Fe9  1  0.48897000  0.95531000  0.29605100  1.0
  Fe  Fe10  1  0.89304900  0.62167400  0.55038600  1.0
  Fe  Fe11  1  0.10695100  0.37832600  0.44961400  1.0
  Fe  Fe12  1  0.51103000  0.04469000  0.70394900  1.0
  Cu  Cu13  1  0.70204000  0.71708900  0.21439400  1.0
  Cu  Cu14  1  0.29796000  0.28291100  0.78560600  1.0
  O  O15  1  0.32047100  0.81296600  0.05846700  1.0
  O  O16  1  0.95366700  0.23173900  0.19178500  1.0
  O  O17  1  0.66514100  0.00519100  0.21519500  1.0
  O  O18  1  0.25961200  0.30925600  0.00806400  1.0
  O  O19  1  0.76667800  0.47622500  0.28019700  1.0
  O  O20  1  0.51175000  0.66109700  0.27486500  1.0
  O  O21  1  0.06532100  0.80508900  0.16503900  1.0
  O  O22  1  0.85401200  0.87966100  0.50067400  1.0
  O  O23  1  0.46811800  0.23158500  0.28679300  1.0
  O  O24  1  0.35245800  0.91818900  0.43845400  1.0
  O  O25  1  0.92318700  0.32847100  0.53049600  1.0
  O  O26  1  0.25194800  0.43605900  0.33668500  1.0
  O  O27  1  0.74805200  0.56394100  0.66331500  1.0
  O  O28  1  0.07681300  0.67152900  0.46950400  1.0
  O  O29  1  0.64754200  0.08181100  0.56154600  1.0
  O  O30  1  0.53188200  0.76841500  0.71320700  1.0
  O  O31  1  0.14598800  0.12033900  0.49932600  1.0
  O  O32  1  0.93467900  0.19491100  0.83496100  1.0
  O  O33  1  0.48825000  0.33890300  0.72513500  1.0
  O  O34  1  0.23332200  0.52377500  0.71980300  1.0
  O  O35  1  0.74038800  0.69074400  0.99193600  1.0
  O  O36  1  0.33485900  0.99480900  0.78480500  1.0
  O  O37  1  0.04633300  0.76826100  0.80821500  1.0
  O  O38  1  0.67952900  0.18703400  0.94153300  1.0

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