Li8FeO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-763305 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Li8FeO6

MP-ID

mp-763305

Elements

Sites

Density

2.3346

g/cm³

Volume

294.99

Å³

Cell a

5.6072

Cell b

5.6072

Cell c

10.9167

α Angle

90.00

β Angle

90.00

γ Angle

120.74

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
16.24	5.4584	36.3	(0,0,0,2)
18.20	4.8741	36.4	(1,-1,0,0)
18.41	4.8192	75.3	(1,0,-1,0)
24.48	3.6356	47.5	(1,-1,0,2)
24.64	3.6126	100.0	(1,0,-1,2)
31.92	2.8034	36.8	(2,-1,-1,0)
32.29	2.7720	19.8	(1,1,-2,0)
32.82	2.7292	44.3	(0,0,0,4)
32.99	2.7153	28.9	(2,-1,-1,1)
33.35	2.6868	17.1	(1,1,-2,1)
36.02	2.4937	5.9	(2,-1,-1,2)
36.35	2.4716	2.6	(1,1,-2,2)
36.88	2.4370	5.8	(2,-2,0,0)
37.32	2.4096	10.0	(2,0,-2,0)
37.78	2.3813	8.6	(1,-1,0,4)
37.89	2.3748	18.3	(1,0,-1,4)
40.54	2.2253	12.1	(2,-2,0,2)
40.62	2.2208	1.5	(2,-1,-1,3)
40.93	2.2051	1.0	(1,1,-2,3)
40.94	2.2044	22.5	(2,0,-2,2)
46.44	1.9555	17.7	(2,-1,-1,4)
46.71	1.9448	9.6	(1,1,-2,4)
49.56	1.8392	4.4	(3,-2,-1,0)
49.82	1.8303	3.3	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-1.96894

eV/atom

Energy/atom

-5.53088

eV/atom

Energy above Hull

0.0248

eV/atom

Uncorrected Energy

-5.1057

eV/atom

Volume/atom

9.83

Å³

c/a Ratio

1.9469

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.533

Element Family

Alkali-AlkEarth

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

1.9838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.876%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1772

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.477

Family

Li-rich Multi-Component

Matrix Element

Li · 0.533

Related Tasks

Related computation task IDs (2)

aaabyyzp aaadzbqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763305

Reference Citation

The crystal structure and related material properties of Li8FeO6 were obtained from the Materials Project database (MP-ID: mp-763305, 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_Li8FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60721418
_cell_length_b   5.60721418
_cell_length_c   10.91673800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.74390832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8FeO6
_chemical_formula_sum   'Li16 Fe2 O12'
_cell_volume   294.99403554
_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  0.00621800  0.69562900  0.23109200  1.0
  Li  Li1  1  0.00032400  0.61037700  0.87283900  1.0
  Li  Li2  1  0.99967600  0.38962300  0.37283900  1.0
  Li  Li3  1  0.99378200  0.30437100  0.73109200  1.0
  Li  Li4  1  0.33642000  0.66970100  0.59153300  1.0
  Li  Li5  1  0.33029900  0.66358000  0.09153300  1.0
  Li  Li6  1  0.31051200  0.31051200  0.23268600  1.0
  Li  Li7  1  0.38655900  0.38655900  0.87295000  1.0
  Li  Li8  1  0.61344100  0.61344100  0.37295000  1.0
  Li  Li9  1  0.30437100  0.99378200  0.73109200  1.0
  Li  Li10  1  0.68948800  0.68948800  0.73268600  1.0
  Li  Li11  1  0.38962300  0.99967600  0.37283900  1.0
  Li  Li12  1  0.66358000  0.33029900  0.09153300  1.0
  Li  Li13  1  0.66970100  0.33642000  0.59153300  1.0
  Li  Li14  1  0.61037700  0.00032400  0.87283900  1.0
  Li  Li15  1  0.69562900  0.00621800  0.23109200  1.0
  Fe  Fe16  1  0.99689100  0.99689100  0.00637100  1.0
  Fe  Fe17  1  0.00310900  0.00310900  0.50637100  1.0
  O  O18  1  0.01014600  0.68793700  0.05029200  1.0
  O  O19  1  0.98985400  0.31206300  0.55029200  1.0
  O  O20  1  0.33313700  0.66502200  0.78402100  1.0
  O  O21  1  0.99625500  0.99625500  0.83050600  1.0
  O  O22  1  0.00374500  0.00374500  0.33050600  1.0
  O  O23  1  0.33497800  0.66686300  0.28402100  1.0
  O  O24  1  0.31395600  0.31395600  0.05307900  1.0
  O  O25  1  0.31206300  0.98985400  0.55029200  1.0
  O  O26  1  0.68604400  0.68604400  0.55307900  1.0
  O  O27  1  0.66686300  0.33497800  0.28402100  1.0
  O  O28  1  0.66502200  0.33313700  0.78402100  1.0
  O  O29  1  0.68793700  0.01014600  0.05029200  1.0

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