Li6FeO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771897 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Li6FeO6

MP-ID

mp-771897

Elements

Sites

Density

2.5699

g/cm³

Volume

125.02

Å³

Cell a

5.4602

Cell b

5.4602

Cell c

5.4602

α Angle

63.91

β Angle

63.91

γ Angle

63.91

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
19.01	4.6693	100.0	(1,0,0)
20.55	4.3220	17.2	(1,1,1)
22.44	3.9618	58.3	(1,1,0)
32.92	2.7208	12.1	(2,1,1)
36.57	2.4572	4.8	(1,-1,1)
36.57	2.4572	2.4	(1,1,-1)
37.44	2.4022	37.6	(2,1,0)
38.56	2.3346	4.7	(2,0,0)
39.12	2.3025	6.4	(2,2,1)
41.80	2.1610	2.8	(2,2,2)
45.81	1.9809	7.4	(2,2,0)
48.64	1.8719	8.3	(2,0,-1)
50.24	1.8160	12.0	(2,1,-1)
50.69	1.8008	4.4	(3,1,1)
52.69	1.7372	1.8	(3,2,2)
52.91	1.7306	25.1	(3,2,1)
55.04	1.6684	16.6	(2,-1,-1)
56.31	1.6339	9.0	(3,1,0)
59.38	1.5564	4.7	(2,2,-1)
60.00	1.5419	1.5	(3,3,2)
60.59	1.5283	9.2	(3,2,0)
62.37	1.4888	3.4	(3,3,1)
67.91	1.3803	5.7	(2,1,-2)
68.47	1.3703	3.3	(3,1,-1)

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Energy Properties

Formation Energy/atom

-1.77875

eV/atom

Energy/atom

-5.59500

eV/atom

Energy above Hull

0.0747

eV/atom

Uncorrected Energy

-5.1044

eV/atom

Volume/atom

9.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0047

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.462

Element Family

Alkali-AlkEarth

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.9947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1861

smaller = more stable mixing

VEC

2.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.408

Family

Li-rich Multi-Component

Matrix Element

Li · 0.462

Related Tasks

Related computation task IDs (2)

aaabzhxt aaadbbsc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771897

Reference Citation

The crystal structure and related material properties of Li6FeO6 were obtained from the Materials Project database (MP-ID: mp-771897, 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_Li6FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46019613
_cell_length_b   5.46019613
_cell_length_c   5.46019611
_cell_angle_alpha   63.90654875
_cell_angle_beta   63.90654875
_cell_angle_gamma   63.90655118
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6FeO6
_chemical_formula_sum   'Li6 Fe1 O6'
_cell_volume   125.02034098
_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  0.92590300  0.27911400  0.50374200  1.0
  Li  Li1  1  0.49625800  0.07409700  0.72088600  1.0
  Li  Li2  1  0.72088600  0.49625800  0.07409700  1.0
  Li  Li3  1  0.27911400  0.50374200  0.92590300  1.0
  Li  Li4  1  0.50374200  0.92590300  0.27911400  1.0
  Li  Li5  1  0.07409700  0.72088600  0.49625800  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.79561800  0.09210200  0.34967000  1.0
  O  O8  1  0.65033000  0.20438200  0.90789800  1.0
  O  O9  1  0.90789800  0.65033000  0.20438200  1.0
  O  O10  1  0.09210200  0.34967000  0.79561800  1.0
  O  O11  1  0.34967000  0.79561800  0.09210200  1.0
  O  O12  1  0.20438200  0.90789800  0.65033000  1.0

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