Li2TiCuO4

High-Entropy Materials HEA

MP-ID: mp-757583 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Li2TiCuO4

MP-ID

mp-757583

Elements

Sites

Density

4.2269

g/cm³

Volume

74.36

Å³

Cell a

5.4662

Cell b

5.4662

Cell c

5.4662

α Angle

137.25

β Angle

137.25

γ Angle

62.05

Space Group

I-4m2

Point Group

-42m

Crystal System

Tetragonal

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 22)

2θ	d (Å)	I	hkl
18.95	4.6842	1.8	(1,1,-1)
24.27	3.6666	100.0	(1,0,0)
31.76	2.8174	1.8	(0,0,1)
36.56	2.4579	24.7	(2,1,-1)
37.24	2.4143	20.2	(1,1,0)
38.44	2.3421	35.5	(2,2,-2)
45.53	1.9922	47.2	(1,-1,1)
50.69	1.8011	2.3	(2,2,-1)
52.26	1.7505	21.8	(1,0,1)
54.09	1.6956	12.8	(3,2,-2)
59.75	1.5477	10.8	(2,1,0)
61.06	1.5175	30.2	(3,1,-1)
66.36	1.4087	12.7	(0,0,2)
68.73	1.3657	6.3	(3,3,-2)
71.78	1.3150	3.8	(2,-1,1)
73.32	1.2912	9.0	(3,2,-1)
74.84	1.2687	2.6	(4,3,-3)
78.21	1.2222	2.3	(3,0,0)
78.63	1.2167	5.8	(2,0,1)
79.38	1.2072	12.5	(2,2,0)
82.34	1.1711	2.1	(4,4,-4)
89.25	1.0975	4.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-2.37520

eV/atom

Energy/atom

-6.82575

eV/atom

Energy above Hull

0.0970

eV/atom

Uncorrected Energy

-6.4823

eV/atom

Volume/atom

9.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3981

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005350

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.1114

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.951%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0810

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywrx aaadynzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757583

Reference Citation

The crystal structure and related material properties of Li2TiCuO4 were obtained from the Materials Project database (MP-ID: mp-757583, 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_Li2TiCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46620084
_cell_length_b   5.46620084
_cell_length_c   5.46620084
_cell_angle_alpha   137.25130462
_cell_angle_beta   137.25130462
_cell_angle_gamma   62.05161737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCuO4
_chemical_formula_sum   'Li2 Ti1 Cu1 O4'
_cell_volume   74.36425548
_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  0.25000000  0.75000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti2  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.96376900  0.46376900  0.50000000  1.0
  O  O5  1  0.74712300  0.74712300  0.00000000  1.0
  O  O6  1  0.53623100  0.03623100  0.50000000  1.0
  O  O7  1  0.25287700  0.25287700  0.00000000  1.0

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