Li5Fe5O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771687 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Fe5O12

MP-ID

mp-771687

Elements

Sites

Density

3.5476

g/cm³

Volume

236.81

Å³

Cell a

5.1713

Cell b

5.1209

Cell c

10.3625

α Angle

90.57

β Angle

91.50

γ Angle

59.69

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
8.54	10.3589	11.3	(0,0,1)
17.12	5.1794	100.0	(0,0,2)
19.89	4.4629	2.6	(1,0,0)
19.90	4.4625	2.6	(1,1,0)
20.09	4.4207	5.4	(0,1,0)
21.49	4.1357	2.3	(1,0,-1)
21.52	4.1295	2.3	(1,1,-1)
21.83	4.0716	1.8	(0,1,1)
21.85	4.0679	2.2	(1,1,1)
21.88	4.0626	2.2	(1,0,1)
21.89	4.0604	1.8	(0,1,-1)
26.64	3.3467	1.2	(1,1,2)
26.68	3.3407	1.2	(1,0,2)
34.64	2.5897	3.3	(0,0,4)
34.71	2.5847	7.4	(2,1,0)
35.58	2.5234	2.5	(2,1,-1)
35.99	2.4951	5.9	(1,-1,-1)
36.06	2.4910	5.9	(1,2,-1)
36.22	2.4798	6.3	(1,2,1)
36.28	2.4762	6.4	(1,-1,1)
38.52	2.3373	8.0	(2,1,-2)
39.36	2.2890	7.5	(2,1,2)
39.41	2.2864	4.2	(1,2,2)
39.51	2.2806	4.2	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.67408

eV/atom

Energy/atom

-6.73181

eV/atom

Energy above Hull

0.0981

eV/atom

Uncorrected Energy

-5.8444

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

2.0039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.088680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0041

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3479

J/mol·K

Ω Parameter

2.2004

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0530

smaller = more stable mixing

VEC

4.227

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.066

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9139

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.431

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaabzhrg aaaefjrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771687

Reference Citation

The crystal structure and related material properties of Li5Fe5O12 were obtained from the Materials Project database (MP-ID: mp-771687, 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_Li5Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17125547
_cell_length_b   5.12092547
_cell_length_c   10.36248678
_cell_angle_alpha   90.56758512
_cell_angle_beta   91.49900179
_cell_angle_gamma   59.68599669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe5O12
_chemical_formula_sum   'Li5 Fe5 O12'
_cell_volume   236.81236881
_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  0.14910700  0.51239900  0.74991200  1.0
  Li  Li1  1  0.33985400  0.50969900  0.24800600  1.0
  Li  Li2  1  0.00045300  0.99998800  0.99863900  1.0
  Li  Li3  1  0.65603600  0.49924100  0.74922500  1.0
  Li  Li4  1  0.83967200  0.50748600  0.24903700  1.0
  Fe  Fe5  1  0.16397300  0.67104900  0.49856300  1.0
  Fe  Fe6  1  0.66498500  0.67054800  0.99860000  1.0
  Fe  Fe7  1  0.33627100  0.32808100  0.99901900  1.0
  Fe  Fe8  1  0.83329700  0.33210100  0.49887700  1.0
  Fe  Fe9  1  0.50414500  0.99072500  0.49919800  1.0
  O  O10  1  0.02235500  0.61896200  0.10560700  1.0
  O  O11  1  0.35866700  0.62007600  0.89184800  1.0
  O  O12  1  0.16419400  0.35671000  0.39398300  1.0
  O  O13  1  0.50937800  0.65539500  0.38889600  1.0
  O  O14  1  0.47872900  0.35493300  0.60385600  1.0
  O  O15  1  0.17310000  0.98474200  0.59500100  1.0
  O  O16  1  0.83497100  0.65353000  0.60887700  1.0
  O  O17  1  0.64248900  0.37990300  0.10624500  1.0
  O  O18  1  0.36932600  0.99832600  0.09499200  1.0
  O  O19  1  0.97754400  0.38056900  0.89173100  1.0
  O  O20  1  0.63200700  0.00076600  0.90271100  1.0
  O  O21  1  0.83934900  0.98688600  0.40271500  1.0

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