Li4Ti2Cr3Fe3O16

High-Entropy Materials HEA

MP-ID: mp-770520 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti2Cr3Fe3O16

MP-ID

mp-770520

Elements

Sites

Density

4.1273

g/cm³

Volume

282.84

Å³

Cell a

5.8774

Cell b

5.8774

Cell c

9.4489

α Angle

89.97

β Angle

89.97

γ Angle

60.06

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
18.78	4.7245	100.0	(0,0,0,2)
19.80	4.4838	43.2	(1,0,-1,1)
19.81	4.4827	44.8	(1,0,-1,-1)
19.81	4.4812	20.7	(1,1,-2,1)
19.82	4.4790	27.8	(1,1,-2,-1)
25.72	3.4642	10.9	(1,0,-1,2)
25.72	3.4632	7.2	(1,1,-2,2)
25.72	3.4632	16.1	(1,0,-1,-2)
25.74	3.4612	6.3	(1,1,-2,-2)
33.45	2.6791	18.7	(1,0,-1,3)
33.45	2.6788	7.7	(1,1,-2,3)
33.46	2.6784	13.7	(1,0,-1,-3)
33.47	2.6774	8.8	(1,1,-2,-3)
35.24	2.5465	12.8	(2,0,-2,0)
35.28	2.5442	6.8	(2,2,-4,0)
35.97	2.4970	21.0	(1,-1,0,2)
35.98	2.4959	22.4	(2,1,-3,2)
36.00	2.4948	21.4	(2,1,-3,-2)
36.54	2.4590	28.1	(2,0,-2,1)
36.55	2.4586	25.1	(2,0,-2,-1)
36.57	2.4571	13.0	(2,2,-4,1)
36.58	2.4563	12.3	(2,2,-4,-1)
38.10	2.3622	7.1	(0,0,0,4)
40.23	2.2419	21.0	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-2.32292

eV/atom

Energy/atom

-7.92875

eV/atom

Energy above Hull

0.0839

eV/atom

Uncorrected Energy

-7.0803

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.6077

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.077780

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.2062

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.352%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0082

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.790

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgho aaaefzsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770520

Reference Citation

The crystal structure and related material properties of Li4Ti2Cr3Fe3O16 were obtained from the Materials Project database (MP-ID: mp-770520, 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

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Raw CIF Data

# generated using pymatgen
data_Li4Ti2Cr3Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87738319
_cell_length_b   5.87738319
_cell_length_c   9.44894463
_cell_angle_alpha   89.97082724
_cell_angle_beta   89.97082724
_cell_angle_gamma   60.06069164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Cr3Fe3O16
_chemical_formula_sum   'Li4 Ti2 Cr3 Fe3 O16'
_cell_volume   282.84411662
_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  0.32941500  0.32941500  0.89565500  1.0
  Li  Li1  1  0.00344200  0.00344200  0.99452400  1.0
  Li  Li2  1  0.00125900  0.00125900  0.49418500  1.0
  Li  Li3  1  0.66544400  0.66544400  0.39672200  1.0
  Ti  Ti4  1  0.33836400  0.33836400  0.48507800  1.0
  Ti  Ti5  1  0.66692200  0.66692200  0.99942000  1.0
  Cr  Cr6  1  0.16927300  0.65975600  0.21372300  1.0
  Cr  Cr7  1  0.65975600  0.16927300  0.21372300  1.0
  Cr  Cr8  1  0.82996000  0.82996000  0.71371600  1.0
  Fe  Fe9  1  0.17041200  0.17041200  0.21716200  1.0
  Fe  Fe10  1  0.33961700  0.83024800  0.71456300  1.0
  Fe  Fe11  1  0.83024800  0.33961700  0.71456300  1.0
  O  O12  1  0.17160300  0.67121200  0.59840800  1.0
  O  O13  1  0.48044100  0.48044100  0.34331400  1.0
  O  O14  1  0.33068300  0.33068300  0.10392100  1.0
  O  O15  1  0.00081200  0.00081200  0.30828400  1.0
  O  O16  1  0.00358200  0.00358200  0.80659400  1.0
  O  O17  1  0.67121200  0.17160300  0.59840800  1.0
  O  O18  1  0.03896700  0.48451400  0.34950300  1.0
  O  O19  1  0.48451400  0.03896700  0.34950300  1.0
  O  O20  1  0.83263900  0.83263900  0.09184000  1.0
  O  O21  1  0.16346000  0.16346000  0.60146300  1.0
  O  O22  1  0.51432400  0.95711000  0.83709500  1.0
  O  O23  1  0.95711000  0.51432400  0.83709500  1.0
  O  O24  1  0.66200900  0.66200900  0.60982500  1.0
  O  O25  1  0.33804200  0.82665300  0.09214200  1.0
  O  O26  1  0.51996800  0.51996800  0.83491100  1.0
  O  O27  1  0.82665300  0.33804200  0.09214200  1.0

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