Li3Ti(CuO2)4

High-Entropy Materials HEA

MP-ID: mp-772309 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Ti(CuO2)4

MP-ID

mp-772309

Elements

Sites

Density

4.8199

g/cm³

Volume

155.33

Å³

Cell a

6.1799

Cell b

6.1799

Cell c

5.6644

α Angle

64.19

β Angle

64.19

γ Angle

55.57

Space Group

C2/m

Point Group

2/m

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
17.99	4.9309	13.0	(0,0,1)
18.00	4.9292	13.1	(1,0,0)
18.47	4.8038	87.4	(1,1,1)
18.64	4.7594	5.8	(1,1,0)
22.01	4.0384	23.2	(1,0,1)
28.69	3.1120	12.0	(1,0,-1)
29.31	3.0476	13.5	(2,1,1)
31.04	2.8809	1.4	(1,-1,0)
31.92	2.8036	17.4	(1,1,-1)
32.21	2.7794	3.6	(2,1,0)
32.76	2.7335	17.8	(2,2,1)
36.11	2.4875	25.1	(1,-1,1)
36.35	2.4713	1.1	(1,0,2)
36.36	2.4707	1.9	(2,0,1)
36.44	2.4654	19.6	(0,0,2)
36.46	2.4646	43.1	(2,0,0)
37.44	2.4019	23.1	(2,2,2)
37.81	2.3797	73.3	(2,2,0)
43.74	2.0695	3.2	(2,1,-1)
44.60	2.0315	3.4	(3,2,1)
44.89	2.0192	100.0	(2,0,2)
45.12	2.0092	9.8	(2,0,-1)
45.76	1.9830	10.2	(3,1,1)
48.92	1.8618	3.9	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.77161

eV/atom

Energy/atom

-6.12179

eV/atom

Energy above Hull

0.0628

eV/atom

Uncorrected Energy

-5.7783

eV/atom

Volume/atom

9.71

Å³

c/a Ratio

0.9166

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1903

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.2146

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.636%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0109

smaller = more stable mixing

VEC

5.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.219

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzifz aaadbahg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772309

Reference Citation

The crystal structure and related material properties of Li3Ti(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-772309, 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_Li3Ti(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17992750
_cell_length_b   6.17992750
_cell_length_c   5.66437222
_cell_angle_alpha   64.18872388
_cell_angle_beta   64.18872388
_cell_angle_gamma   55.57261233
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti(CuO2)4
_chemical_formula_sum   'Li3 Ti1 Cu4 O8'
_cell_volume   155.33230574
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti3  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.28395200  0.28395200  0.24383200  1.0
  O  O9  1  0.24286700  0.70656000  0.76968800  1.0
  O  O10  1  0.70656000  0.24286700  0.76968800  1.0
  O  O11  1  0.79368400  0.79368400  0.23992100  1.0
  O  O12  1  0.20631600  0.20631600  0.76007900  1.0
  O  O13  1  0.29344000  0.75713300  0.23031200  1.0
  O  O14  1  0.75713300  0.29344000  0.23031200  1.0
  O  O15  1  0.71604800  0.71604800  0.75616800  1.0

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