Li4Ti4Mn4FeO18

High-Entropy Materials HEA

MP-ID: mp-774578 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4Ti4Mn4FeO18

MP-ID

mp-774578

Elements

Sites

Density

3.7926

g/cm³

Volume

685.50

Å³

Cell a

2.9632

Cell b

9.1893

Cell c

25.1744

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

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
7.02	12.5872	5.5	(0,0,2)
10.25	8.6322	33.4	(0,1,1)
11.92	7.4219	11.6	(0,1,2)
14.07	6.2936	15.6	(0,0,4)
14.29	6.1966	11.2	(0,1,3)
17.08	5.1925	100.0	(0,1,4)
19.32	4.5947	54.3	(0,2,0)
19.64	4.5200	44.0	(0,2,1)
20.11	4.4155	42.4	(0,1,5)
22.06	4.0301	8.8	(0,2,3)
23.31	3.8167	12.7	(0,1,6)
23.98	3.7110	1.3	(0,2,4)
26.26	3.3939	2.2	(0,2,5)
28.36	3.1468	8.7	(0,0,8)
28.82	3.0983	2.2	(0,2,6)
30.02	2.9771	1.4	(0,1,8)
31.08	2.8774	4.6	(0,3,3)
32.51	2.7542	1.7	(0,3,4)
32.54	2.7520	2.2	(1,1,2)
33.52	2.6733	1.1	(1,1,3)
34.27	2.6169	48.7	(0,3,5)
34.86	2.5737	7.6	(1,1,4)
35.66	2.5174	27.3	(0,0,10)
36.07	2.4903	23.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.56556

eV/atom

Energy/atom

-8.15908

eV/atom

Energy above Hull

0.0800

eV/atom

Uncorrected Energy

-7.4722

eV/atom

Volume/atom

11.06

Å³

c/a Ratio

8.4956

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.581

Element Family

Metalloid-Nonmetal

Solute Fraction

0.419

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2191

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1354

J/mol·K

Ω Parameter

0.0976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0268

smaller = more stable mixing

VEC

4.129

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-61.812

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7575

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeggjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774578

Reference Citation

The crystal structure and related material properties of Li4Ti4Mn4FeO18 were obtained from the Materials Project database (MP-ID: mp-774578, 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_Li4Ti4Mn4FeO18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96324300
_cell_length_b   9.18932000
_cell_length_c   25.17436200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti4Mn4FeO18
_chemical_formula_sum   'Li8 Ti8 Mn8 Fe2 O36'
_cell_volume   685.50261419
_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  0.00000000  0.68927200  0.99813600  1.0
  Li  Li1  1  0.00000000  0.70640000  0.19451900  1.0
  Li  Li2  1  0.00000000  0.79360000  0.69451900  1.0
  Li  Li3  1  0.00000000  0.81072800  0.49813600  1.0
  Li  Li4  1  0.00000000  0.18927200  0.50186400  1.0
  Li  Li5  1  0.00000000  0.20640000  0.30548100  1.0
  Li  Li6  1  0.00000000  0.29360000  0.80548100  1.0
  Li  Li7  1  0.00000000  0.31072800  0.00186400  1.0
  Ti  Ti8  1  0.00000000  0.50481100  0.10365000  1.0
  Ti  Ti9  1  0.50000000  0.64528900  0.80499800  1.0
  Ti  Ti10  1  0.50000000  0.85471100  0.30499800  1.0
  Ti  Ti11  1  0.00000000  0.99518900  0.60365000  1.0
  Ti  Ti12  1  0.00000000  0.00481100  0.39635000  1.0
  Ti  Ti13  1  0.50000000  0.14528900  0.69500200  1.0
  Ti  Ti14  1  0.50000000  0.35471100  0.19500200  1.0
  Ti  Ti15  1  0.00000000  0.49518900  0.89635000  1.0
  Mn  Mn16  1  0.00000000  0.51783700  0.31465100  1.0
  Mn  Mn17  1  0.50000000  0.64288600  0.58700600  1.0
  Mn  Mn18  1  0.50000000  0.85711400  0.08700600  1.0
  Mn  Mn19  1  0.00000000  0.98216300  0.81465100  1.0
  Mn  Mn20  1  0.00000000  0.01783700  0.18534900  1.0
  Mn  Mn21  1  0.50000000  0.14288600  0.91299400  1.0
  Mn  Mn22  1  0.50000000  0.35711400  0.41299400  1.0
  Mn  Mn23  1  0.00000000  0.48216300  0.68534900  1.0
  Fe  Fe24  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe25  1  0.00000000  0.00000000  0.00000000  1.0
  O  O26  1  0.00000000  0.49673300  0.41975200  1.0
  O  O27  1  0.00000000  0.50326700  0.58024800  1.0
  O  O28  1  0.50000000  0.53869800  0.94126400  1.0
  O  O29  1  0.50000000  0.55108700  0.16167700  1.0
  O  O30  1  0.50000000  0.61574200  0.66283700  1.0
  O  O31  1  0.00000000  0.61315400  0.75703800  1.0
  O  O32  1  0.50000000  0.65363300  0.50873100  1.0
  O  O33  1  0.50000000  0.64326500  0.29155000  1.0
  O  O34  1  0.00000000  0.67725500  0.85744300  1.0
  O  O35  1  0.00000000  0.71246000  0.08864500  1.0
  O  O36  1  0.00000000  0.78754000  0.58864500  1.0
  O  O37  1  0.00000000  0.82274500  0.35744300  1.0
  O  O38  1  0.50000000  0.85673500  0.79155000  1.0
  O  O39  1  0.50000000  0.84636700  0.00873100  1.0
  O  O40  1  0.00000000  0.88684600  0.25703800  1.0
  O  O41  1  0.50000000  0.88425800  0.16283700  1.0
  O  O42  1  0.50000000  0.94891300  0.66167700  1.0
  O  O43  1  0.50000000  0.96130200  0.44126400  1.0
  O  O44  1  0.00000000  0.99673300  0.08024800  1.0
  O  O45  1  0.00000000  0.00326700  0.91975200  1.0
  O  O46  1  0.50000000  0.03869800  0.55873600  1.0
  O  O47  1  0.50000000  0.05108700  0.33832300  1.0
  O  O48  1  0.50000000  0.11574200  0.83716300  1.0
  O  O49  1  0.00000000  0.11315400  0.74296200  1.0
  O  O50  1  0.50000000  0.15363300  0.99126900  1.0
  O  O51  1  0.50000000  0.14326500  0.20845000  1.0
  O  O52  1  0.00000000  0.17725500  0.64255700  1.0
  O  O53  1  0.00000000  0.21246000  0.41135500  1.0
  O  O54  1  0.00000000  0.28754000  0.91135500  1.0
  O  O55  1  0.00000000  0.32274500  0.14255700  1.0
  O  O56  1  0.50000000  0.35673500  0.70845000  1.0
  O  O57  1  0.50000000  0.34636700  0.49126900  1.0
  O  O58  1  0.00000000  0.38684600  0.24296200  1.0
  O  O59  1  0.50000000  0.38425800  0.33716300  1.0
  O  O60  1  0.50000000  0.44891300  0.83832300  1.0
  O  O61  1  0.50000000  0.46130200  0.05873600  1.0

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