Li6Fe5O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780188 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li6Fe5O12

MP-ID

mp-780188

Elements

Sites

Density

3.9201

g/cm³

Volume

217.25

Å³

Cell a

5.0726

Cell b

5.0726

Cell c

9.5216

α Angle

85.99

β Angle

85.99

γ Angle

116.53

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
9.37	9.4371	12.1	(0,0,0,1)
18.81	4.7185	2.9	(0,0,0,2)
19.69	4.5090	8.3	(1,0,-1,0)
20.59	4.3143	2.0	(1,-1,0,0)
20.85	4.2607	100.0	(1,0,-1,1)
22.66	3.9237	8.3	(1,-1,0,1)
22.80	3.9001	7.0	(1,0,-1,-1)
25.73	3.4618	4.4	(1,0,-1,2)
28.02	3.1840	53.8	(1,-1,0,2)
28.37	3.1457	1.6	(0,0,0,3)
28.90	3.0897	3.8	(1,0,-1,-2)
32.82	2.7292	2.2	(1,0,-1,3)
35.31	2.5418	1.1	(1,-1,0,3)
35.53	2.5267	1.9	(2,-1,-1,0)
36.22	2.4804	1.3	(2,-1,-1,1)
36.64	2.4527	9.7	(1,0,-1,-3)
36.68	2.4498	4.9	(1,1,-2,2)
37.43	2.4029	8.3	(2,-1,-1,-1)
38.14	2.3593	3.8	(0,0,0,4)
39.99	2.2545	9.4	(2,0,-2,0)
41.30	2.1861	40.3	(1,1,-2,-2)
44.55	2.0340	68.7	(2,-1,-1,3)
46.28	1.9619	6.7	(2,-2,0,2)
50.24	1.8159	6.4	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-1.80995

eV/atom

Energy/atom

-6.73078

eV/atom

Energy above Hull

0.0352

eV/atom

Uncorrected Energy

-5.8819

eV/atom

Volume/atom

9.45

Å³

c/a Ratio

1.8771

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.101270

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

0.463

Family

O-rich Multi-Component

Matrix Element

O · 0.522

Related Tasks

Related computation task IDs (2)

aaabzlyx aaaeaesa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780188

Reference Citation

The crystal structure and related material properties of Li6Fe5O12 were obtained from the Materials Project database (MP-ID: mp-780188, 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   5.07257362
_cell_length_b   5.07257362
_cell_length_c   9.52160693
_cell_angle_alpha   85.99016096
_cell_angle_beta   85.99016096
_cell_angle_gamma   116.53455563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Fe5O12
_chemical_formula_sum   'Li6 Fe5 O12'
_cell_volume   217.24746115
_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  0.74812500  0.25187500  0.00000000  1.0
  Li  Li1  1  0.83753300  0.65589600  0.75525500  1.0
  Li  Li2  1  0.68045800  0.85921900  0.24064400  1.0
  Li  Li3  1  0.34410400  0.16246700  0.24474500  1.0
  Li  Li4  1  0.14078100  0.31954200  0.75935600  1.0
  Li  Li5  1  0.07838000  0.92162000  0.00000000  1.0
  Fe  Fe6  1  0.93036200  0.06963800  0.50000000  1.0
  Fe  Fe7  1  0.48989200  0.99326600  0.75276700  1.0
  Fe  Fe8  1  0.00673400  0.51010800  0.24723300  1.0
  Fe  Fe9  1  0.57578500  0.42421500  0.50000000  1.0
  Fe  Fe10  1  0.42474700  0.57525300  0.00000000  1.0
  O  O11  1  0.82149300  0.31579200  0.63474400  1.0
  O  O12  1  0.68420800  0.17850700  0.36525600  1.0
  O  O13  1  0.92633700  0.76445500  0.37337700  1.0
  O  O14  1  0.71061600  0.54991600  0.11846600  1.0
  O  O15  1  0.74924000  0.94272500  0.87789800  1.0
  O  O16  1  0.45008400  0.28938400  0.88153400  1.0
  O  O17  1  0.59466900  0.73748200  0.61730300  1.0
  O  O18  1  0.23554500  0.07366300  0.62662300  1.0
  O  O19  1  0.26251800  0.40533100  0.38269700  1.0
  O  O20  1  0.34104500  0.82799000  0.13622000  1.0
  O  O21  1  0.05727500  0.25076000  0.12210200  1.0
  O  O22  1  0.17201000  0.65895500  0.86378000  1.0

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