Li2TiFe3O8

High-Entropy Materials HEA

MP-ID: mp-775316 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2TiFe3O8

MP-ID

mp-775316

Elements

Sites

Density

3.9027

g/cm³

Volume

608.07

Å³

Cell a

8.3979

Cell b

8.4073

Cell c

8.6124

α Angle

90.06

β Angle

90.01

γ Angle

90.15

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
18.12	4.8964	100.0	(1,-1,1)
18.13	4.8935	95.8	(1,-1,-1)
18.15	4.8884	97.3	(1,1,-1)
18.16	4.8842	97.1	(1,1,1)
34.69	2.5861	15.4	(1,-1,3)
34.70	2.5852	16.6	(1,1,-3)
34.70	2.5849	17.6	(1,-1,-3)
34.73	2.5833	16.6	(1,1,3)
35.30	2.5426	15.4	(1,-3,1)
35.32	2.5412	14.9	(1,-3,-1)
35.34	2.5399	15.7	(3,-1,1)
35.34	2.5397	15.1	(3,-1,-1)
35.35	2.5391	16.0	(1,3,-1)
35.37	2.5375	14.8	(1,3,1)
35.39	2.5366	14.5	(3,1,-1)
35.40	2.5358	15.7	(3,1,1)
36.71	2.4482	10.0	(2,-2,2)
36.73	2.4468	10.1	(2,-2,-2)
36.77	2.4442	10.1	(2,2,-2)
36.80	2.4421	10.0	(2,2,2)
41.96	2.1531	79.8	(0,0,4)
43.04	2.1018	73.0	(0,4,0)
43.09	2.0995	72.8	(4,0,0)
46.52	1.9523	3.5	(1,-3,3)

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Energy Properties

Formation Energy/atom

-2.12264

eV/atom

Energy/atom

-7.60172

eV/atom

Energy above Hull

0.0707

eV/atom

Uncorrected Energy

-6.7257

eV/atom

Volume/atom

10.86

Å³

c/a Ratio

1.0255

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

52.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.1803

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9927

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegfsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775316

Reference Citation

The crystal structure and related material properties of Li2TiFe3O8 were obtained from the Materials Project database (MP-ID: mp-775316, 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_Li2TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39792500
_cell_length_b   8.40734447
_cell_length_c   8.61238032
_cell_angle_alpha   90.06248353
_cell_angle_beta   90.01226097
_cell_angle_gamma   90.14909803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiFe3O8
_chemical_formula_sum   'Li8 Ti4 Fe12 O32'
_cell_volume   608.06820390
_cell_formula_units_Z   4
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  0.99934900  0.00215400  0.99940700  1.0
  Li  Li1  1  0.74785800  0.74726500  0.25114700  1.0
  Li  Li2  1  0.25014500  0.75039600  0.75059200  1.0
  Li  Li3  1  0.50188700  0.50100700  0.99924100  1.0
  Li  Li4  1  0.99618800  0.50120000  0.50002900  1.0
  Li  Li5  1  0.25135900  0.24707200  0.24974300  1.0
  Li  Li6  1  0.75250900  0.24922800  0.75048700  1.0
  Li  Li7  1  0.49764700  0.99940600  0.49831200  1.0
  Ti  Ti8  1  0.62456700  0.87593500  0.87341600  1.0
  Ti  Ti9  1  0.12756800  0.62773100  0.13318800  1.0
  Ti  Ti10  1  0.37414300  0.38111500  0.61864800  1.0
  Ti  Ti11  1  0.87750300  0.12105700  0.37065500  1.0
  Fe  Fe12  1  0.37669500  0.87474000  0.12340600  1.0
  Fe  Fe13  1  0.12793400  0.87682700  0.37649900  1.0
  Fe  Fe14  1  0.87424700  0.87414600  0.62644500  1.0
  Fe  Fe15  1  0.37827300  0.62612800  0.37352000  1.0
  Fe  Fe16  1  0.62630600  0.62525500  0.62601000  1.0
  Fe  Fe17  1  0.87466700  0.62570000  0.87334000  1.0
  Fe  Fe18  1  0.62856700  0.37309000  0.37760600  1.0
  Fe  Fe19  1  0.87743700  0.37615400  0.12818300  1.0
  Fe  Fe20  1  0.12339800  0.37544500  0.87606200  1.0
  Fe  Fe21  1  0.62392900  0.12333300  0.12289800  1.0
  Fe  Fe22  1  0.37313200  0.12592600  0.87780500  1.0
  Fe  Fe23  1  0.12442400  0.12873900  0.62267300  1.0
  O  O24  1  0.61801500  0.88380900  0.10641100  1.0
  O  O25  1  0.38878500  0.88498600  0.88516200  1.0
  O  O26  1  0.11518000  0.89637600  0.61520100  1.0
  O  O27  1  0.13189200  0.85602400  0.13139400  1.0
  O  O28  1  0.88493500  0.89075000  0.38455100  1.0
  O  O29  1  0.36499200  0.86204700  0.36036500  1.0
  O  O30  1  0.63434200  0.86733100  0.64147000  1.0
  O  O31  1  0.86084700  0.86715200  0.86496600  1.0
  O  O32  1  0.35805500  0.62918300  0.13510700  1.0
  O  O33  1  0.13343800  0.63442600  0.35870500  1.0
  O  O34  1  0.86611700  0.63710600  0.63836800  1.0
  O  O35  1  0.38038600  0.60899900  0.61420200  1.0
  O  O36  1  0.63348600  0.64030500  0.86416200  1.0
  O  O37  1  0.61483300  0.60926100  0.38876600  1.0
  O  O38  1  0.88793600  0.60876500  0.11424100  1.0
  O  O39  1  0.11772200  0.60324900  0.89076100  1.0
  O  O40  1  0.38584000  0.38245900  0.39206100  1.0
  O  O41  1  0.60556900  0.38140900  0.62016700  1.0
  O  O42  1  0.89730300  0.38369600  0.88573100  1.0
  O  O43  1  0.86518600  0.35910600  0.36815900  1.0
  O  O44  1  0.10673600  0.38765300  0.12057300  1.0
  O  O45  1  0.64742900  0.36437800  0.13446700  1.0
  O  O46  1  0.35181200  0.36847800  0.86104700  1.0
  O  O47  1  0.13707900  0.36012400  0.63074100  1.0
  O  O48  1  0.64087700  0.13526100  0.36431000  1.0
  O  O49  1  0.86932100  0.13982100  0.14133000  1.0
  O  O50  1  0.13103100  0.14959600  0.86523000  1.0
  O  O51  1  0.61570800  0.11157200  0.88462600  1.0
  O  O52  1  0.35568100  0.13880100  0.63674900  1.0
  O  O53  1  0.38659800  0.11513200  0.11237500  1.0
  O  O54  1  0.11088000  0.11543700  0.38179900  1.0
  O  O55  1  0.89211400  0.11825600  0.60762800  1.0

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