Li6VFe5O12

High-Entropy Materials HEA

MP-ID: mp-863401 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6VFe5O12

MP-ID

mp-863401

Elements

Sites

Density

4.3272

g/cm³

Volume

216.36

Å³

Cell a

5.0102

Cell b

5.0124

Cell c

10.0818

α Angle

93.70

β Angle

86.12

γ Angle

59.56

Space Group

Point Group

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
17.75	4.9961	100.0	(0,0,0,2)
35.95	2.4981	4.7	(0,0,0,4)
36.42	2.4670	8.9	(1,-1,0,0)
36.45	2.4648	9.7	(2,1,-3,1)
36.46	2.4644	9.8	(1,2,-3,-1)
37.65	2.3892	8.3	(1,2,-3,1)
37.70	2.3859	8.3	(2,1,-3,-1)
38.49	2.3390	10.1	(1,-1,0,2)
38.74	2.3242	1.8	(1,-1,0,-1)
39.18	2.2995	1.9	(2,1,-3,2)
39.21	2.2975	1.9	(1,2,-3,-2)
41.43	2.1796	2.8	(1,2,-3,2)
41.50	2.1758	2.8	(2,1,-3,-2)
42.60	2.1221	3.0	(1,-1,0,3)
42.99	2.1037	10.7	(1,-1,0,-2)
43.76	2.0687	10.2	(2,1,-3,3)
43.82	2.0661	10.2	(1,2,-3,-3)
46.84	1.9395	11.0	(1,2,-3,3)
46.94	1.9358	11.0	(2,1,-3,-3)
48.28	1.8852	9.0	(1,-1,0,4)
55.15	1.6654	2.1	(0,0,0,6)
55.74	1.6491	6.6	(1,-1,0,-4)
56.98	1.6161	7.0	(2,1,-3,5)
57.07	1.6138	6.9	(1,2,-3,-5)

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Energy Properties

Formation Energy/atom

-1.90385

eV/atom

Energy/atom

-6.99814

eV/atom

Energy above Hull

0.1498

eV/atom

Uncorrected Energy

-6.1138

eV/atom

Volume/atom

9.01

Å³

c/a Ratio

2.0122

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9574

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.124600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1524

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5807

J/mol·K

Ω Parameter

4.6388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.872%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0663

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.258

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8313

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeaesr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863401

Reference Citation

The crystal structure and related material properties of Li6VFe5O12 were obtained from the Materials Project database (MP-ID: mp-863401, 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_Li6VFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01023660
_cell_length_b   5.01240380
_cell_length_c   10.08182289
_cell_angle_alpha   93.69687976
_cell_angle_beta   86.11937428
_cell_angle_gamma   59.56449757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6VFe5O12
_chemical_formula_sum   'Li6 V1 Fe5 O12'
_cell_volume   216.35811058
_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  0.29379400  0.03935700  0.23869700  1.0
  Li  Li1  1  0.95317600  0.71328200  0.24137100  1.0
  Li  Li2  1  0.38059700  0.62117700  0.75731900  1.0
  Li  Li3  1  0.61615900  0.38249000  0.24529000  1.0
  Li  Li4  1  0.71092200  0.95081000  0.75754700  1.0
  Li  Li5  1  0.04540700  0.28934300  0.75946500  1.0
  V  V6  1  0.99100300  0.01452700  0.00015000  1.0
  Fe  Fe7  1  0.50060800  0.50097300  0.50034200  1.0
  Fe  Fe8  1  0.67074300  0.65799200  0.99998200  1.0
  Fe  Fe9  1  0.33923800  0.32792500  0.00016900  1.0
  Fe  Fe10  1  0.83215400  0.83171200  0.49996900  1.0
  Fe  Fe11  1  0.16730200  0.16801100  0.49949100  1.0
  O  O12  1  0.13345400  0.84401400  0.60672200  1.0
  O  O13  1  0.29342100  0.70806500  0.11527000  1.0
  O  O14  1  0.55455700  0.77847700  0.38879400  1.0
  O  O15  1  0.19957700  0.48857900  0.39137100  1.0
  O  O16  1  0.97369900  0.34603100  0.12079100  1.0
  O  O17  1  0.65353600  0.02838900  0.11813100  1.0
  O  O18  1  0.34449000  0.97576200  0.88172000  1.0
  O  O19  1  0.02683900  0.65498400  0.88490100  1.0
  O  O20  1  0.77842300  0.55411800  0.61143500  1.0
  O  O21  1  0.48730000  0.19832100  0.60839200  1.0
  O  O22  1  0.70921000  0.29180200  0.87928300  1.0
  O  O23  1  0.84439700  0.13385500  0.39340000  1.0

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