Li2TiCrO4

High-Entropy Materials HEA

MP-ID: mp-752969 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li2TiCrO4

MP-ID

mp-752969

Elements

Sites

Density

3.9669

g/cm³

Volume

74.40

Å³

Cell a

5.2225

Cell b

10.4375

Cell c

10.0099

α Angle

16.45

β Angle

28.78

γ Angle

32.80

Space Group

P2/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
17.98	4.9341	100.0	(1,2,2)
35.63	2.5199	13.1	(0,0,1)
35.63	2.5196	13.1	(0,2,1)
35.70	2.5147	13.6	(1,0,0)
36.42	2.4670	3.5	(2,4,4)
37.18	2.4184	3.1	(1,2,1)
37.19	2.4179	3.1	(1,0,1)
37.31	2.4099	3.1	(0,2,2)
43.01	2.1029	29.1	(1,4,3)
43.01	2.1028	29.1	(1,2,3)
43.02	2.1024	29.2	(2,2,2)
46.92	1.9366	4.5	(2,4,3)
46.93	1.9362	4.5	(2,2,3)
47.08	1.9303	4.3	(1,4,4)
55.90	1.6447	2.0	(3,6,6)
56.46	1.6298	4.3	(3,4,4)
56.50	1.6289	4.4	(2,6,5)
56.50	1.6288	4.4	(2,4,5)
61.85	1.5000	8.0	(3,6,5)
61.86	1.4998	8.0	(3,4,5)
62.03	1.4962	7.8	(2,6,6)
62.88	1.4779	7.8	(0,2,0)
63.06	1.4741	7.7	(1,0,-1)
63.07	1.4739	7.7	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-2.65185

eV/atom

Energy/atom

-7.79662

eV/atom

Energy above Hull

0.0824

eV/atom

Uncorrected Energy

-7.2033

eV/atom

Volume/atom

9.30

Å³

c/a Ratio

1.9167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9955

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026820

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)

aaabzfzl aaacvhqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-752969

Reference Citation

The crystal structure and related material properties of Li2TiCrO4 were obtained from the Materials Project database (MP-ID: mp-752969, 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   5.22252087
_cell_length_b   10.43746925
_cell_length_c   10.00986362
_cell_angle_alpha   16.45089723
_cell_angle_beta   28.78421528
_cell_angle_gamma   32.79792681
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCrO4
_chemical_formula_sum   'Li2 Ti1 Cr1 O4'
_cell_volume   74.40364261
_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  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr3  1  0.50000200  0.49999900  0.50000000  1.0
  O  O4  1  0.25023800  0.00003600  0.23983800  1.0
  O  O5  1  0.24317600  0.50016600  0.24463400  1.0
  O  O6  1  0.74976100  0.99996500  0.76016200  1.0
  O  O7  1  0.75682400  0.49983500  0.75536600  1.0

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