Li4Ti3V2Co3O16

High-Entropy Materials HEA

MP-ID: mp-770621 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Ti3V2Co3O16

MP-ID

mp-770621

Elements

Sites

Density

4.0113

g/cm³

Volume

292.28

Å³

Cell a

5.9129

Cell b

5.9133

Cell c

9.6319

α Angle

90.21

β Angle

90.37

γ Angle

119.78

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
17.28	5.1320	2.3	(0,1,-1,0)
18.42	4.8157	100.0	(0,0,0,2)
19.52	4.5469	29.2	(1,0,-1,-1)
19.53	4.5442	28.9	(0,1,-1,-1)
19.64	4.5206	30.5	(1,-1,0,-1)
19.66	4.5147	25.7	(1,-1,0,1)
19.67	4.5143	36.9	(0,1,-1,1)
19.68	4.5112	32.2	(1,0,-1,1)
25.24	3.5284	14.3	(1,0,-1,-2)
25.26	3.5257	10.2	(0,1,-1,-2)
25.38	3.5091	6.1	(1,-1,0,-2)
25.42	3.5036	16.6	(1,-1,0,2)
25.46	3.4979	2.4	(0,1,-1,2)
25.49	3.4951	4.5	(1,0,-1,2)
31.60	2.8313	1.4	(2,-1,-1,-1)
31.62	2.8293	1.1	(1,-2,1,1)
32.76	2.7334	8.0	(1,0,-1,-3)
32.79	2.7315	14.5	(0,1,-1,-3)
32.92	2.7212	14.3	(1,-1,0,-3)
32.96	2.7174	6.9	(1,-1,0,3)
33.03	2.7121	18.2	(0,1,-1,3)
33.05	2.7102	13.5	(1,0,-1,3)
34.97	2.5660	11.6	(0,2,-2,0)
34.97	2.5658	7.9	(2,0,-2,0)

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Energy Properties

Formation Energy/atom

-2.46910

eV/atom

Energy/atom

-7.82830

eV/atom

Energy above Hull

0.0961

eV/atom

Uncorrected Energy

-7.1388

eV/atom

Volume/atom

10.44

Å³

c/a Ratio

1.6290

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023950

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

0.1269

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.002%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0105

smaller = more stable mixing

VEC

4.179

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.817

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabufpw aaadywfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770621

Reference Citation

The crystal structure and related material properties of Li4Ti3V2Co3O16 were obtained from the Materials Project database (MP-ID: mp-770621, 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_Li4Ti3V2Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91291600
_cell_length_b   5.91325073
_cell_length_c   9.63186720
_cell_angle_alpha   90.21299641
_cell_angle_beta   90.36661251
_cell_angle_gamma   119.78291051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3V2Co3O16
_chemical_formula_sum   'Li4 Ti3 V2 Co3 O16'
_cell_volume   292.27549644
_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  0.32818400  0.66184000  0.09566200  1.0
  Li  Li1  1  0.00741900  0.01123900  0.01387400  1.0
  Li  Li2  1  0.99584900  0.99882800  0.50593900  1.0
  Li  Li3  1  0.67415600  0.33206100  0.59649400  1.0
  Ti  Ti4  1  0.16896100  0.81828000  0.77648300  1.0
  Ti  Ti5  1  0.65479600  0.79946000  0.77933500  1.0
  Ti  Ti6  1  0.81363400  0.63460100  0.26385400  1.0
  V  V7  1  0.33144400  0.66360800  0.49876000  1.0
  V  V8  1  0.65012600  0.29304400  0.01144100  1.0
  Co  Co9  1  0.17490200  0.34604700  0.79327900  1.0
  Co  Co10  1  0.33788700  0.16846000  0.29278800  1.0
  Co  Co11  1  0.82496000  0.17081700  0.29070300  1.0
  O  O12  1  0.17311200  0.81897000  0.41531200  1.0
  O  O13  1  0.48352100  0.96526000  0.66624800  1.0
  O  O14  1  0.34321000  0.68049400  0.89401200  1.0
  O  O15  1  0.00273300  0.00815500  0.69900600  1.0
  O  O16  1  0.98913600  0.98697600  0.20599200  1.0
  O  O17  1  0.63960500  0.81652000  0.41529600  1.0
  O  O18  1  0.04575900  0.53408700  0.65749500  1.0
  O  O19  1  0.49632300  0.53145900  0.65419800  1.0
  O  O20  1  0.83715300  0.67191700  0.89772200  1.0
  O  O21  1  0.17181800  0.35097000  0.41951700  1.0
  O  O22  1  0.52142300  0.49031400  0.15032300  1.0
  O  O23  1  0.96021700  0.49525500  0.14336300  1.0
  O  O24  1  0.67710300  0.35333300  0.39374000  1.0
  O  O25  1  0.35096100  0.17833800  0.90916300  1.0
  O  O26  1  0.52223800  0.04445900  0.14088100  1.0
  O  O27  1  0.82306800  0.17520800  0.91127900  1.0

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