Li4Ti2Mn4(FeO6)3

High-Entropy Materials HEA

MP-ID: mp-774494 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4Ti2Mn4(FeO6)3

MP-ID

mp-774494

Elements

Sites

Density

3.9529

g/cm³

Volume

671.10

Å³

Cell a

2.9370

Cell b

9.1121

Cell c

25.0768

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
7.05	12.5384	17.3	(0,0,2)
10.33	8.5642	26.6	(0,1,1)
12.01	7.3712	6.9	(0,1,2)
14.13	6.2692	7.8	(0,0,4)
14.38	6.1597	13.8	(0,1,3)
17.17	5.1649	100.0	(0,1,4)
19.48	4.5560	40.7	(0,2,0)
19.81	4.4827	58.4	(0,2,1)
20.21	4.3938	38.7	(0,1,5)
20.74	4.2821	1.1	(0,2,2)
22.22	4.0004	8.3	(0,2,3)
23.42	3.7989	12.5	(0,1,6)
26.43	3.3723	1.2	(0,2,5)
28.47	3.1346	8.0	(0,0,8)
28.99	3.0799	2.4	(0,2,6)
31.33	2.8547	7.0	(0,3,3)
32.83	2.7284	1.3	(1,1,2)
33.81	2.6510	1.5	(1,1,3)
34.52	2.5981	58.5	(0,3,5)
35.15	2.5531	11.8	(1,1,4)
35.81	2.5077	27.9	(0,0,10)
36.40	2.4685	24.6	(1,2,0)
36.57	2.4571	3.6	(0,3,6)
36.58	2.4567	9.5	(1,2,1)

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Energy Properties

Formation Energy/atom

-2.18620

eV/atom

Energy/atom

-7.81679

eV/atom

Energy above Hull

0.1000

eV/atom

Uncorrected Energy

-6.9843

eV/atom

Volume/atom

10.82

Å³

c/a Ratio

8.5383

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

56.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.083450

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

1.2469

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3669

J/mol·K

Ω Parameter

0.1918

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.195%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0102

smaller = more stable mixing

VEC

4.387

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.718

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7748

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujwa aaaeggmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774494

Reference Citation

The crystal structure and related material properties of Li4Ti2Mn4(FeO6)3 were obtained from the Materials Project database (MP-ID: mp-774494, 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_Li4Ti2Mn4(FeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93696800
_cell_length_b   9.11207300
_cell_length_c   25.07677400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Mn4(FeO6)3
_chemical_formula_sum   'Li8 Ti4 Mn8 Fe6 O36'
_cell_volume   671.10128593
_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  0.17786300  0.99644400  1.0
  Li  Li1  1  0.00000000  0.18717700  0.20218400  1.0
  Li  Li2  1  0.00000000  0.31282300  0.70218400  1.0
  Li  Li3  1  0.00000000  0.32213700  0.49644400  1.0
  Li  Li4  1  0.00000000  0.67786300  0.50355600  1.0
  Li  Li5  1  0.00000000  0.68717700  0.29781600  1.0
  Li  Li6  1  0.00000000  0.81282300  0.79781600  1.0
  Li  Li7  1  0.00000000  0.82213700  0.00355600  1.0
  Ti  Ti8  1  0.00000000  0.99629800  0.10575500  1.0
  Ti  Ti9  1  0.00000000  0.50370200  0.60575500  1.0
  Ti  Ti10  1  0.00000000  0.49629800  0.39424500  1.0
  Ti  Ti11  1  0.00000000  0.00370200  0.89424500  1.0
  Mn  Mn12  1  0.00000000  0.00809700  0.31120700  1.0
  Mn  Mn13  1  0.50000000  0.14684200  0.58629800  1.0
  Mn  Mn14  1  0.50000000  0.35315800  0.08629800  1.0
  Mn  Mn15  1  0.00000000  0.49190300  0.81120700  1.0
  Mn  Mn16  1  0.00000000  0.50809700  0.18879300  1.0
  Mn  Mn17  1  0.50000000  0.64684200  0.91370200  1.0
  Mn  Mn18  1  0.50000000  0.85315800  0.41370200  1.0
  Mn  Mn19  1  0.00000000  0.99190300  0.68879300  1.0
  Fe  Fe20  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe21  1  0.50000000  0.15356500  0.80432600  1.0
  Fe  Fe22  1  0.50000000  0.34643500  0.30432600  1.0
  Fe  Fe23  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe24  1  0.50000000  0.65356500  0.69567400  1.0
  Fe  Fe25  1  0.50000000  0.84643500  0.19567400  1.0
  O  O26  1  0.00000000  0.99303900  0.41934700  1.0
  O  O27  1  0.00000000  0.00696100  0.58065300  1.0
  O  O28  1  0.50000000  0.04212400  0.94230500  1.0
  O  O29  1  0.50000000  0.05269500  0.16051500  1.0
  O  O30  1  0.50000000  0.11627500  0.66169600  1.0
  O  O31  1  0.00000000  0.12494800  0.75292900  1.0
  O  O32  1  0.50000000  0.15461700  0.50779400  1.0
  O  O33  1  0.50000000  0.12906300  0.28555900  1.0
  O  O34  1  0.00000000  0.18594700  0.85803200  1.0
  O  O35  1  0.00000000  0.21511000  0.08624600  1.0
  O  O36  1  0.00000000  0.28489000  0.58624600  1.0
  O  O37  1  0.00000000  0.31405300  0.35803200  1.0
  O  O38  1  0.50000000  0.37093700  0.78555900  1.0
  O  O39  1  0.50000000  0.34538300  0.00779400  1.0
  O  O40  1  0.00000000  0.37505200  0.25292900  1.0
  O  O41  1  0.50000000  0.38372500  0.16169600  1.0
  O  O42  1  0.50000000  0.44730500  0.66051500  1.0
  O  O43  1  0.50000000  0.45787600  0.44230500  1.0
  O  O44  1  0.00000000  0.49303900  0.08065300  1.0
  O  O45  1  0.00000000  0.50696100  0.91934700  1.0
  O  O46  1  0.50000000  0.54212400  0.55769500  1.0
  O  O47  1  0.50000000  0.55269500  0.33948500  1.0
  O  O48  1  0.50000000  0.61627500  0.83830400  1.0
  O  O49  1  0.00000000  0.62494800  0.74707100  1.0
  O  O50  1  0.50000000  0.65461700  0.99220600  1.0
  O  O51  1  0.50000000  0.62906300  0.21444100  1.0
  O  O52  1  0.00000000  0.68594700  0.64196800  1.0
  O  O53  1  0.00000000  0.71511000  0.41375400  1.0
  O  O54  1  0.00000000  0.78489000  0.91375400  1.0
  O  O55  1  0.00000000  0.81405300  0.14196800  1.0
  O  O56  1  0.50000000  0.87093700  0.71444100  1.0
  O  O57  1  0.50000000  0.84538300  0.49220600  1.0
  O  O58  1  0.00000000  0.87505200  0.24707100  1.0
  O  O59  1  0.50000000  0.88372500  0.33830400  1.0
  O  O60  1  0.50000000  0.94730500  0.83948500  1.0
  O  O61  1  0.50000000  0.95787600  0.05769500  1.0

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