Li2TiCrO4

High-Entropy Materials HEA

MP-ID: mp-755743 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Li2TiCrO4

MP-ID

mp-755743

Elements

Sites

Density

3.9821

g/cm³

Volume

148.24

Å³

Cell a

5.9380

Cell b

5.9378

Cell c

5.9076

α Angle

119.82

β Angle

119.82

γ Angle

89.87

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
18.21	4.8710	72.0	(0,1,0)
18.21	4.8709	72.0	(1,0,0)
18.37	4.8300	94.6	(1,0,-1)
18.37	4.8298	94.7	(0,1,-1)
35.29	2.5435	13.2	(0,1,1)
35.29	2.5435	13.2	(1,0,1)
35.29	2.5430	13.2	(2,1,-1)
35.29	2.5430	13.2	(1,2,-1)
35.44	2.5330	10.0	(1,-2,0)
35.44	2.5330	10.0	(2,-1,0)
35.52	2.5273	13.6	(2,-1,-1)
35.52	2.5271	13.6	(1,-2,1)
35.54	2.5260	10.0	(1,0,-2)
35.54	2.5259	10.0	(0,1,-2)
35.55	2.5255	10.0	(2,1,-2)
35.55	2.5254	10.0	(1,2,-2)
36.91	2.4355	11.1	(0,2,0)
36.91	2.4355	11.1	(2,0,0)
37.23	2.4150	11.0	(2,0,-2)
37.23	2.4149	11.0	(0,2,-2)
43.03	2.1022	100.0	(0,0,2)
43.04	2.1016	99.9	(2,2,-2)
43.14	2.0970	99.3	(2,-2,0)
46.82	1.9403	3.4	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.65441

eV/atom

Energy/atom

-7.79919

eV/atom

Energy above Hull

0.0799

eV/atom

Uncorrected Energy

-7.2058

eV/atom

Volume/atom

9.26

Å³

c/a Ratio

0.9949

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0073

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027030

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

0.1272

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.951%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0975

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhnv aaacwwdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755743

Reference Citation

The crystal structure and related material properties of Li2TiCrO4 were obtained from the Materials Project database (MP-ID: mp-755743, 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_Li2TiCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93800186
_cell_length_b   5.93783218
_cell_length_c   5.90756214
_cell_angle_alpha   119.82003082
_cell_angle_beta   119.82465185
_cell_angle_gamma   89.86837951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCrO4
_chemical_formula_sum   'Li4 Ti2 Cr2 O8'
_cell_volume   148.23912191
_cell_formula_units_Z   2
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  0.99999600  0.49999700  0.49999700  1.0
  Li  Li1  1  0.49999600  0.49999700  0.49999700  1.0
  Li  Li2  1  0.49999600  0.99999700  0.99999700  1.0
  Li  Li3  1  0.49999600  0.49999700  0.99999700  1.0
  Ti  Ti4  1  0.99999600  0.99999700  0.49999700  1.0
  Ti  Ti5  1  0.99999600  0.99999700  0.99999700  1.0
  Cr  Cr6  1  0.00002700  0.50001700  0.99999100  1.0
  Cr  Cr7  1  0.50002800  0.00002800  0.50004700  1.0
  O  O8  1  0.24442300  0.75555500  0.01572500  1.0
  O  O9  1  0.24590400  0.23279800  0.48939200  1.0
  O  O10  1  0.24442400  0.75557600  0.48427400  1.0
  O  O11  1  0.76721200  0.75409300  0.01063400  1.0
  O  O12  1  0.23278100  0.24590100  0.98936100  1.0
  O  O13  1  0.75556800  0.24441800  0.51572100  1.0
  O  O14  1  0.75408800  0.76719600  0.51060200  1.0
  O  O15  1  0.75556900  0.24443900  0.98426900  1.0

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