Li4Ti3Cu3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-757783 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Cu3(WO8)2

MP-ID

mp-757783

Elements

Sites

Density

5.2393

g/cm³

Volume

312.40

Å³

Cell a

6.0135

Cell b

6.0135

Cell c

10.0371

α Angle

87.82

β Angle

87.82

γ Angle

59.49

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
17.00	5.2163	8.0	(1,1,-2,0)
17.12	5.1794	25.1	(1,0,-1,0)
17.69	5.0137	8.2	(0,0,0,2)
18.83	4.7130	48.5	(1,1,-2,1)
19.11	4.6432	91.3	(1,0,-1,1)
19.46	4.5615	100.0	(1,0,-1,-1)
19.52	4.5467	58.5	(1,1,-2,-1)
24.07	3.6966	16.4	(1,1,-2,2)
24.44	3.6423	45.5	(1,0,-1,2)
24.99	3.5638	25.2	(1,0,-1,-2)
25.17	3.5381	5.8	(1,1,-2,-2)
29.74	3.0045	22.3	(2,1,-3,0)
29.95	2.9834	11.6	(1,-1,0,0)
30.74	2.9085	2.6	(2,1,-3,1)
31.14	2.8721	28.7	(1,1,-2,3)
31.28	2.8595	1.1	(1,-1,0,1)
31.54	2.8367	32.5	(1,0,-1,3)
32.19	2.7810	37.1	(1,0,-1,-3)
32.44	2.7599	20.6	(1,1,-2,-3)
34.21	2.6213	45.9	(2,1,-3,2)
34.38	2.6082	15.6	(2,2,-4,0)
34.64	2.5897	13.5	(2,0,-2,0)
35.00	2.5638	42.6	(1,-1,0,2)
35.17	2.5516	9.7	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-2.34994

eV/atom

Energy/atom

-7.66077

eV/atom

Energy above Hull

0.0902

eV/atom

Uncorrected Energy

-6.9512

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

1.6691

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003200

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

0.1519

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9764

smaller = more stable mixing

VEC

4.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.396

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywen aaadzbcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757783

Reference Citation

The crystal structure and related material properties of Li4Ti3Cu3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-757783, 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_Li4Ti3Cu3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01353958
_cell_length_b   6.01353958
_cell_length_c   10.03712586
_cell_angle_alpha   87.81776004
_cell_angle_beta   87.81776004
_cell_angle_gamma   59.48532620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Cu3(WO8)2
_chemical_formula_sum   'Li4 Ti3 Cu3 W2 O16'
_cell_volume   312.39676464
_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  0.66492400  0.66492400  0.08938000  1.0
  Li  Li1  1  0.99246500  0.99246500  0.02446200  1.0
  Li  Li2  1  0.00059300  0.00059300  0.50985700  1.0
  Li  Li3  1  0.33194400  0.33194400  0.58506200  1.0
  Ti  Ti4  1  0.34348500  0.84893600  0.78100800  1.0
  Ti  Ti5  1  0.84893600  0.34348500  0.78100800  1.0
  Ti  Ti6  1  0.17808200  0.17808200  0.26559600  1.0
  Cu  Cu7  1  0.82925500  0.82925500  0.79529200  1.0
  Cu  Cu8  1  0.17373700  0.66149700  0.30010400  1.0
  Cu  Cu9  1  0.66149700  0.17373700  0.30010400  1.0
  W  W10  1  0.66550300  0.66550300  0.50985700  1.0
  W  W11  1  0.34903700  0.34903700  0.01561300  1.0
  O  O12  1  0.35597800  0.84027100  0.41497800  1.0
  O  O13  1  0.52017200  0.52017200  0.66245500  1.0
  O  O14  1  0.65256900  0.65256900  0.88851700  1.0
  O  O15  1  0.00365300  0.00365300  0.70090300  1.0
  O  O16  1  0.00403900  0.00403900  0.21549700  1.0
  O  O17  1  0.84027100  0.35597800  0.41497800  1.0
  O  O18  1  0.49492500  0.96238900  0.65134300  1.0
  O  O19  1  0.96238900  0.49492500  0.65134300  1.0
  O  O20  1  0.16845900  0.16845900  0.89014400  1.0
  O  O21  1  0.83001300  0.83001300  0.43621400  1.0
  O  O22  1  0.03156000  0.45569700  0.13446000  1.0
  O  O23  1  0.45569700  0.03156000  0.13446000  1.0
  O  O24  1  0.32062000  0.32062000  0.38256400  1.0
  O  O25  1  0.18025000  0.66017500  0.91142300  1.0
  O  O26  1  0.47913800  0.47913800  0.13397700  1.0
  O  O27  1  0.66017500  0.18025000  0.91142300  1.0

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