Li4Ti2Mn3V3O16

High-Entropy Materials HEA

MP-ID: mp-885334 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti2Mn3V3O16

MP-ID

mp-885334

Elements

Sites

Density

3.8983

g/cm³

Volume

296.95

Å³

Cell a

6.0236

Cell b

6.0236

Cell c

9.6252

α Angle

87.35

β Angle

87.35

γ Angle

58.37

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
18.46	4.8058	100.0	(0,0,0,2)
18.82	4.7148	31.0	(1,1,-2,1)
19.41	4.5733	44.9	(1,0,-1,1)
19.69	4.5090	30.8	(1,1,-2,-1)
19.84	4.4760	44.9	(1,0,-1,-1)
24.44	3.6428	9.2	(1,1,-2,2)
25.07	3.5525	23.3	(1,0,-1,2)
25.73	3.4620	12.2	(1,0,-1,-2)
25.78	3.4553	2.1	(1,1,-2,-2)
31.94	2.8019	13.3	(1,1,-2,3)
32.57	2.7492	17.8	(1,0,-1,3)
33.36	2.6860	18.3	(1,0,-1,-3)
33.53	2.6728	11.0	(1,1,-2,-3)
34.15	2.6257	14.6	(2,2,-4,0)
34.45	2.6033	23.6	(2,1,-3,2)
34.94	2.5678	14.0	(2,2,-4,1)
35.00	2.5636	8.1	(2,0,-2,0)
35.83	2.5063	21.2	(1,-1,0,2)
35.93	2.4995	10.4	(2,2,-4,-1)
35.94	2.4988	25.6	(2,1,-3,-2)
36.02	2.4932	31.3	(2,0,-2,1)
36.51	2.4612	26.8	(2,0,-2,-1)
37.43	2.4029	6.8	(0,0,0,4)
38.18	2.3574	18.8	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-2.54314

eV/atom

Energy/atom

-8.16213

eV/atom

Energy above Hull

0.0904

eV/atom

Uncorrected Energy

-7.4087

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

1.5979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053880

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

0.1887

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.735%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0370

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.191

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzeee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-885334

Reference Citation

The crystal structure and related material properties of Li4Ti2Mn3V3O16 were obtained from the Materials Project database (MP-ID: mp-885334, 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_Li4Ti2Mn3V3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02364233
_cell_length_b   6.02364233
_cell_length_c   9.62517839
_cell_angle_alpha   87.34758813
_cell_angle_beta   87.34758813
_cell_angle_gamma   58.37232270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Mn3V3O16
_chemical_formula_sum   'Li4 Ti2 Mn3 V3 O16'
_cell_volume   296.95279153
_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  0.34613600  0.34613600  0.89855400  1.0
  Li  Li1  1  0.99851700  0.99851700  0.99159000  1.0
  Li  Li2  1  0.99844300  0.99844300  0.49220300  1.0
  Li  Li3  1  0.66529600  0.66529600  0.40034800  1.0
  Ti  Ti4  1  0.34116400  0.34116400  0.49809700  1.0
  Ti  Ti5  1  0.66463000  0.66463000  0.99733000  1.0
  Mn  Mn6  1  0.16696200  0.16696200  0.20642900  1.0
  Mn  Mn7  1  0.34411100  0.84048800  0.71179800  1.0
  Mn  Mn8  1  0.84048800  0.34411100  0.71179800  1.0
  V  V9  1  0.15597200  0.65246800  0.22014700  1.0
  V  V10  1  0.65246800  0.15597200  0.22014700  1.0
  V  V11  1  0.82977200  0.82977200  0.72656200  1.0
  O  O12  1  0.15781800  0.65668900  0.59344200  1.0
  O  O13  1  0.47833400  0.47833400  0.34014000  1.0
  O  O14  1  0.35140600  0.35140600  0.10266500  1.0
  O  O15  1  0.98906700  0.98906700  0.30488000  1.0
  O  O16  1  0.00150600  0.00150600  0.80188200  1.0
  O  O17  1  0.65668900  0.15781800  0.59344200  1.0
  O  O18  1  0.03572700  0.50082000  0.34422800  1.0
  O  O19  1  0.50082000  0.03572700  0.34422800  1.0
  O  O20  1  0.83087300  0.83087300  0.10331500  1.0
  O  O21  1  0.16448000  0.16448000  0.58987000  1.0
  O  O22  1  0.53663400  0.97055900  0.84966000  1.0
  O  O23  1  0.97055900  0.53663400  0.84966000  1.0
  O  O24  1  0.67584600  0.67584600  0.60890000  1.0
  O  O25  1  0.33407200  0.81734100  0.08787500  1.0
  O  O26  1  0.53021000  0.53021000  0.83655900  1.0
  O  O27  1  0.81734100  0.33407200  0.08787500  1.0

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