Li5Ti2Cu5O12

High-Entropy Materials HEA

MP-ID: mp-770793 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Ti2Cu5O12

MP-ID

mp-770793

Elements

Sites

Density

4.6448

g/cm³

Volume

228.86

Å³

Cell a

5.0687

Cell b

5.0687

Cell c

9.7197

α Angle

89.51

β Angle

89.51

γ Angle

113.56

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
9.10	9.7186	21.5	(0,0,1)
18.26	4.8593	38.0	(0,0,2)
19.10	4.6456	8.1	(1,0,0)
20.95	4.2404	18.1	(1,-1,0)
21.09	4.2127	31.7	(1,0,1)
21.31	4.1703	38.1	(1,0,-1)
22.88	3.8866	8.1	(1,-1,1)
26.37	3.3800	4.5	(1,0,2)
26.72	3.3363	6.2	(1,0,-2)
27.53	3.2395	2.5	(0,0,3)
27.93	3.1950	16.9	(1,-1,2)
32.24	2.7764	6.9	(1,1,0)
33.43	2.6806	1.0	(1,1,1)
33.52	2.6736	9.2	(1,0,3)
33.71	2.6587	1.9	(1,1,-1)
33.94	2.6412	24.1	(1,0,-3)
34.85	2.5743	1.7	(1,-1,3)
35.64	2.5193	2.3	(2,-1,0)
36.79	2.4428	9.6	(2,-1,1)
36.92	2.4345	34.2	(2,-1,-1)
37.00	2.4296	17.9	(0,0,4)
37.04	2.4270	16.5	(1,1,2)
37.56	2.3947	84.3	(1,1,-2)
38.77	2.3228	15.7	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.94914

eV/atom

Energy/atom

-6.33277

eV/atom

Energy above Hull

0.0979

eV/atom

Uncorrected Energy

-5.9893

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

1.9176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008740

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

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

0.1658

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.117%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0355

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgwg aaaefiwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770793

Reference Citation

The crystal structure and related material properties of Li5Ti2Cu5O12 were obtained from the Materials Project database (MP-ID: mp-770793, 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_Li5Ti2Cu5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06865373
_cell_length_b   5.06865373
_cell_length_c   9.71972142
_cell_angle_alpha   89.51186562
_cell_angle_beta   89.51186562
_cell_angle_gamma   113.56447755
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ti2Cu5O12
_chemical_formula_sum   'Li5 Ti2 Cu5 O12'
_cell_volume   228.86084288
_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  0.84103500  0.67791000  0.25341500  1.0
  Li  Li1  1  0.68055900  0.85122600  0.74194200  1.0
  Li  Li2  1  0.32209000  0.15896500  0.74658500  1.0
  Li  Li3  1  0.14877400  0.31944100  0.25805800  1.0
  Li  Li4  1  0.08732300  0.91267700  0.50000000  1.0
  Ti  Ti5  1  0.75541200  0.24458800  0.50000000  1.0
  Ti  Ti6  1  0.25438900  0.74561100  0.00000000  1.0
  Cu  Cu7  1  0.92156300  0.07843700  0.00000000  1.0
  Cu  Cu8  1  0.00112900  0.51208500  0.74790200  1.0
  Cu  Cu9  1  0.48791500  0.99887100  0.25209800  1.0
  Cu  Cu10  1  0.58330800  0.41669200  0.00000000  1.0
  Cu  Cu11  1  0.41508000  0.58492000  0.50000000  1.0
  O  O12  1  0.01095300  0.20491100  0.63440900  1.0
  O  O13  1  0.79508900  0.98904700  0.36559100  1.0
  O  O14  1  0.92091800  0.41739800  0.09797300  1.0
  O  O15  1  0.58260200  0.07908200  0.90202700  1.0
  O  O16  1  0.69124200  0.52763200  0.62125100  1.0
  O  O17  1  0.47236800  0.30875800  0.37874900  1.0
  O  O18  1  0.52221800  0.69157500  0.12675700  1.0
  O  O19  1  0.30842500  0.47778200  0.87324300  1.0
  O  O20  1  0.42738300  0.91438100  0.59873800  1.0
  O  O21  1  0.08561900  0.57261700  0.40126200  1.0
  O  O22  1  0.19056700  0.00596000  0.13108400  1.0
  O  O23  1  0.99404000  0.80943300  0.86891600  1.0

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