Li12Fe5O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760142 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li12Fe5O16

MP-ID

mp-760142

Elements

Sites

Density

3.4599

g/cm³

Volume

296.84

Å³

Cell a

5.8703

Cell b

5.8926

Cell c

9.7907

α Angle

92.47

β Angle

90.54

γ Angle

118.62

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
9.05	9.7758	23.2	(0,0,1)
17.17	5.1651	37.0	(0,1,0)
17.22	5.1501	11.5	(1,0,0)
17.54	5.0566	10.3	(1,-1,0)
18.15	4.8879	6.3	(0,0,2)
18.99	4.6728	100.0	(0,1,-1)
19.20	4.6224	27.6	(1,0,-1)
19.61	4.5274	30.1	(1,-1,1)
19.76	4.4933	11.2	(1,0,1)
19.92	4.4562	11.3	(1,-1,-1)
24.38	3.6505	21.8	(0,1,-2)
24.68	3.6077	15.0	(1,0,-2)
25.09	3.5490	11.7	(1,-1,2)
25.55	3.4861	10.1	(1,0,2)
25.59	3.4808	8.5	(1,-1,-2)
25.77	3.4577	19.2	(0,1,2)
27.37	3.2586	5.6	(0,0,3)
29.80	2.9979	1.5	(1,1,0)
30.38	2.9427	1.5	(1,-2,0)
30.46	2.9343	2.2	(2,-1,0)
31.67	2.8257	4.6	(1,1,1)
31.77	2.8169	13.5	(2,-1,-1)
31.92	2.8041	12.1	(2,-1,1)
31.99	2.7974	3.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

-1.81935

eV/atom

Energy/atom

-6.19585

eV/atom

Energy above Hull

0.0766

eV/atom

Uncorrected Energy

-5.5209

eV/atom

Volume/atom

9.00

Å³

c/a Ratio

1.6678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.485

Element Family

Metalloid-Nonmetal

Solute Fraction

0.515

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3536

J/mol·K

Ω Parameter

1.7661

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1389

smaller = more stable mixing

VEC

3.515

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.204

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9146

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.440

Family

O-rich Multi-Component

Matrix Element

O · 0.485

Related Tasks

Related computation task IDs (2)

aaabzauq aaadzenq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760142

Reference Citation

The crystal structure and related material properties of Li12Fe5O16 were obtained from the Materials Project database (MP-ID: mp-760142, 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_Li12Fe5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87027700
_cell_length_b   5.89256291
_cell_length_c   9.79066973
_cell_angle_alpha   92.47110465
_cell_angle_beta   90.54255442
_cell_angle_gamma   118.61776660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li12Fe5O16
_chemical_formula_sum   'Li12 Fe5 O16'
_cell_volume   296.84350585
_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  0.66962500  0.91278800  0.22349900  1.0
  Li  Li1  1  0.58534200  0.78959700  0.96696100  1.0
  Li  Li2  1  0.98686100  0.01319800  0.02970200  1.0
  Li  Li3  1  0.22747200  0.91590400  0.22352100  1.0
  Li  Li4  1  0.90056600  0.80333700  0.45322700  1.0
  Li  Li5  1  0.15959100  0.77968900  0.95689000  1.0
  Li  Li6  1  0.32181100  0.65673400  0.72158000  1.0
  Li  Li7  1  0.18461100  0.38176800  0.94829700  1.0
  Li  Li8  1  0.71765800  0.43616800  0.23470300  1.0
  Li  Li9  1  0.81543800  0.65611500  0.71975500  1.0
  Li  Li10  1  0.87906300  0.26040500  0.44614100  1.0
  Li  Li11  1  0.37593800  0.26104000  0.44851200  1.0
  Fe  Fe12  1  0.32642600  0.16328800  0.71515700  1.0
  Fe  Fe13  1  0.38594100  0.76985000  0.45965700  1.0
  Fe  Fe14  1  0.65948700  0.34618300  0.97246600  1.0
  Fe  Fe15  1  0.19604800  0.40125100  0.21417300  1.0
  Fe  Fe16  1  0.83358600  0.16744700  0.71409200  1.0
  O  O17  1  0.66439900  0.85356400  0.59812500  1.0
  O  O18  1  0.52634000  0.06317800  0.35722200  1.0
  O  O19  1  0.19311500  0.84786200  0.58717800  1.0
  O  O20  1  0.31953900  0.67503700  0.10235800  1.0
  O  O21  1  0.52233000  0.59006600  0.35225500  1.0
  O  O22  1  0.06825100  0.57961300  0.34532700  1.0
  O  O23  1  0.81953300  0.66834100  0.06544800  1.0
  O  O24  1  0.15700500  0.32276100  0.60473400  1.0
  O  O25  1  0.97152900  0.46827100  0.83552800  1.0
  O  O26  1  0.82715500  0.21244500  0.08728000  1.0
  O  O27  1  0.04297400  0.10420100  0.31281600  1.0
  O  O28  1  0.65344900  0.30880900  0.61766200  1.0
  O  O29  1  0.00470300  0.01739900  0.82231000  1.0
  O  O30  1  0.49662300  0.47734600  0.84635700  1.0
  O  O31  1  0.33091300  0.22050900  0.09516000  1.0
  O  O32  1  0.49958200  0.02141500  0.85369400  1.0

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