Li6Fe5O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780305 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6Fe5O12

MP-ID

mp-780305

Elements

Sites

Density

3.8557

g/cm³

Volume

441.75

Å³

Cell a

5.1264

Cell b

8.8347

Cell c

9.9061

α Angle

90.71

β Angle

100.03

γ Angle

89.59

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
9.07	9.7541	12.8	(0,0,1)
18.19	4.8770	100.0	(0,0,2)
20.10	4.4170	2.6	(0,2,0)
20.22	4.3924	3.1	(1,1,0)
20.31	4.3734	3.4	(1,-1,0)
20.83	4.2637	3.4	(1,1,-1)
21.02	4.2263	3.1	(1,-1,-1)
22.00	4.0409	2.6	(0,2,-1)
22.19	4.0066	2.7	(0,2,1)
23.47	3.7904	1.7	(1,-1,1)
23.48	3.7884	1.7	(1,1,1)
25.06	3.5532	1.6	(1,1,-2)
25.30	3.5200	1.6	(1,-1,-2)
27.08	3.2925	1.5	(0,2,-2)
27.40	3.2556	1.5	(0,2,2)
27.43	3.2514	1.0	(0,0,3)
35.52	2.5274	12.8	(1,3,-1)
35.57	2.5240	12.9	(2,0,0)
35.86	2.5041	12.3	(1,-3,-1)
36.86	2.4385	3.2	(0,0,4)
37.15	2.4202	2.9	(2,0,-2)
37.30	2.4109	2.9	(1,-3,1)
37.32	2.4094	2.9	(1,3,1)
42.89	2.1086	26.9	(1,3,-3)

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Energy Properties

Formation Energy/atom

-1.78551

eV/atom

Energy/atom

-6.70635

eV/atom

Energy above Hull

0.0596

eV/atom

Uncorrected Energy

-5.8575

eV/atom

Volume/atom

9.60

Å³

c/a Ratio

1.9324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.090550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.522

Element Family

Metalloid-Nonmetal

Solute Fraction

0.478

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0217

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4946

J/mol·K

Ω Parameter

2.0246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.731%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0764

smaller = more stable mixing

VEC

4.087

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9300

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.446

Family

O-rich Multi-Component

Matrix Element

O · 0.522

Related Tasks

Related computation task IDs (1)

aaadzhly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780305

Reference Citation

The crystal structure and related material properties of Li6Fe5O12 were obtained from the Materials Project database (MP-ID: mp-780305, 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_Li6Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12639621
_cell_length_b   8.83470934
_cell_length_c   9.90607939
_cell_angle_alpha   90.70985784
_cell_angle_beta   100.02990817
_cell_angle_gamma   89.59254168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Fe5O12
_chemical_formula_sum   'Li12 Fe10 O24'
_cell_volume   441.75231647
_cell_formula_units_Z   2
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  0.24123100  0.74070000  0.00229600  1.0
  Li  Li1  1  0.25820000  0.42016000  0.00013600  1.0
  Li  Li2  1  0.24513000  0.91384100  0.49342200  1.0
  Li  Li3  1  0.25533500  0.24559900  0.49464700  1.0
  Li  Li4  1  0.25085400  0.58975700  0.49505800  1.0
  Li  Li5  1  0.25009500  0.08741900  0.00132500  1.0
  Li  Li6  1  0.74691000  0.89802500  0.00912700  1.0
  Li  Li7  1  0.75222200  0.25768600  0.00522600  1.0
  Li  Li8  1  0.50203500  0.24571700  0.25411000  1.0
  Li  Li9  1  0.74996200  0.75999600  0.49873500  1.0
  Li  Li10  1  0.74902800  0.40083000  0.49742300  1.0
  Li  Li11  1  0.99829600  0.74714000  0.24553700  1.0
  Fe  Fe12  1  0.99373500  0.58803100  0.74936200  1.0
  Fe  Fe13  1  0.50629500  0.08542500  0.75015600  1.0
  Fe  Fe14  1  0.49989600  0.75088900  0.75570000  1.0
  Fe  Fe15  1  0.99935600  0.25028900  0.74564900  1.0
  Fe  Fe16  1  0.49777200  0.41899400  0.75311300  1.0
  Fe  Fe17  1  0.99661900  0.91922200  0.74619600  1.0
  Fe  Fe18  1  0.00910900  0.41523300  0.24974000  1.0
  Fe  Fe19  1  0.49665300  0.91608600  0.25202600  1.0
  Fe  Fe20  1  0.51190000  0.58051300  0.25297800  1.0
  Fe  Fe21  1  0.99137000  0.08139100  0.24600500  1.0
  O  O22  1  0.13298700  0.09484300  0.64194400  1.0
  O  O23  1  0.12255500  0.75129100  0.63117900  1.0
  O  O24  1  0.12186200  0.41316500  0.63611100  1.0
  O  O25  1  0.37087000  0.92121000  0.86474900  1.0
  O  O26  1  0.37729400  0.25353400  0.86892100  1.0
  O  O27  1  0.10665500  0.23791300  0.13564500  1.0
  O  O28  1  0.35561100  0.58509400  0.86070000  1.0
  O  O29  1  0.13158900  0.93223400  0.13456500  1.0
  O  O30  1  0.16573800  0.56616700  0.14380400  1.0
  O  O31  1  0.33981600  0.06635800  0.35569300  1.0
  O  O32  1  0.34749800  0.42172500  0.36601500  1.0
  O  O33  1  0.39943200  0.74712100  0.36488300  1.0
  O  O34  1  0.62471600  0.58195100  0.64011400  1.0
  O  O35  1  0.62255400  0.25597300  0.63836300  1.0
  O  O36  1  0.62092400  0.91288600  0.63937900  1.0
  O  O37  1  0.59432500  0.76336700  0.14081500  1.0
  O  O38  1  0.88459100  0.40525500  0.85742700  1.0
  O  O39  1  0.87758600  0.75661900  0.86240200  1.0
  O  O40  1  0.88010100  0.09108800  0.86003400  1.0
  O  O41  1  0.64879000  0.07537200  0.13844300  1.0
  O  O42  1  0.65247400  0.42496100  0.14563800  1.0
  O  O43  1  0.86869500  0.93137700  0.35406700  1.0
  O  O44  1  0.84913300  0.57415900  0.36479200  1.0
  O  O45  1  0.90219500  0.24993900  0.35635700  1.0

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