Li4Ti2V3Cu3O16

High-Entropy Materials HEA

MP-ID: mp-777897 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Ti2V3Cu3O16

MP-ID

mp-777897

Elements

Sites

Density

4.0682

g/cm³

Volume

295.09

Å³

Cell a

5.9981

Cell b

5.8226

Cell c

9.6857

α Angle

90.06

β Angle

86.64

γ Angle

119.04

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
9.15	9.6643	1.8	(0,0,1)
18.36	4.8321	100.0	(0,0,2)
18.74	4.7351	23.4	(1,0,1)
19.44	4.5652	19.7	(1,-1,1)
19.46	4.5618	20.3	(0,1,1)
19.83	4.4783	21.2	(1,0,-1)
19.98	4.4450	20.4	(0,1,-1)
19.99	4.4417	19.0	(1,-1,-1)
24.23	3.6738	10.5	(1,0,2)
24.99	3.5635	13.4	(1,-1,2)
25.01	3.5602	13.4	(0,1,2)
25.82	3.4501	4.0	(0,1,-2)
25.85	3.4470	2.7	(1,-1,-2)
25.92	3.4378	1.6	(1,0,-2)
30.78	2.9053	1.2	(1,1,1)
31.63	2.8285	13.9	(1,0,3)
32.10	2.7884	1.0	(1,-2,1)
32.40	2.7636	6.0	(1,-1,3)
32.42	2.7613	5.1	(0,1,3)
33.39	2.6839	8.9	(0,1,-3)
33.41	2.6818	10.0	(1,-1,-3)
33.63	2.6652	11.8	(1,0,-3)
34.28	2.6162	14.2	(2,0,0)
34.33	2.6123	9.5	(2,-1,2)

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Energy Properties

Formation Energy/atom

-2.26567

eV/atom

Energy/atom

-7.34222

eV/atom

Energy above Hull

0.1070

eV/atom

Uncorrected Energy

-6.7675

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

1.6148

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8422

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013020

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

0.1924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.779%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0058

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.575

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkgx aaadzefz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777897

Reference Citation

The crystal structure and related material properties of Li4Ti2V3Cu3O16 were obtained from the Materials Project database (MP-ID: mp-777897, 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_Li4Ti2V3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99809691
_cell_length_b   5.82258647
_cell_length_c   9.68570707
_cell_angle_alpha   90.05942868
_cell_angle_beta   86.63674508
_cell_angle_gamma   119.03903184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2V3Cu3O16
_chemical_formula_sum   'Li4 Ti2 V3 Cu3 O16'
_cell_volume   295.08864447
_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  0.32273100  0.65237200  0.91047300  1.0
  Li  Li1  1  0.99224000  0.99673100  0.99656500  1.0
  Li  Li2  1  0.00569200  0.00503500  0.48515900  1.0
  Li  Li3  1  0.69788200  0.35169200  0.40163300  1.0
  Ti  Ti4  1  0.29264300  0.64463700  0.48566300  1.0
  Ti  Ti5  1  0.66393100  0.33426000  0.00522900  1.0
  V  V6  1  0.81720800  0.65698000  0.71927400  1.0
  V  V7  1  0.65065200  0.83040100  0.23529500  1.0
  V  V8  1  0.80382600  0.15259400  0.72305300  1.0
  Cu  Cu9  1  0.17233300  0.83432300  0.20401900  1.0
  Cu  Cu10  1  0.17332300  0.33898000  0.20466200  1.0
  Cu  Cu11  1  0.33321600  0.17062700  0.70372800  1.0
  O  O12  1  0.14294400  0.81384600  0.59142800  1.0
  O  O13  1  0.06254300  0.53225900  0.34571600  1.0
  O  O14  1  0.36412800  0.68222700  0.11635600  1.0
  O  O15  1  0.98638900  0.99335100  0.29251100  1.0
  O  O16  1  0.99405800  0.00844600  0.80390700  1.0
  O  O17  1  0.15181100  0.33406300  0.58755400  1.0
  O  O18  1  0.52877100  0.98349400  0.35203500  1.0
  O  O19  1  0.52847800  0.55091600  0.35213600  1.0
  O  O20  1  0.32251000  0.16189400  0.08100200  1.0
  O  O21  1  0.68509300  0.85270500  0.60932200  1.0
  O  O22  1  0.54180400  0.50231400  0.83887900  1.0
  O  O23  1  0.53282400  0.02706100  0.83904200  1.0
  O  O24  1  0.68567700  0.33040400  0.60754000  1.0
  O  O25  1  0.79468500  0.64835000  0.09119500  1.0
  O  O26  1  0.95976400  0.46574400  0.83255000  1.0
  O  O27  1  0.79284000  0.14459900  0.09191600  1.0

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