Li3TiCr2O6

High-Entropy Materials HEA

MP-ID: mp-755147 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3TiCr2O6

MP-ID

mp-755147

Elements

Sites

Density

4.0018

g/cm³

Volume

111.49

Å³

Cell a

15.5660

Cell b

9.9576

Cell c

9.9576

α Angle

17.06

β Angle

16.57

γ Angle

16.57

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
18.08	4.9071	100.0	(3,2,2)
35.57	2.5239	13.2	(3,1,1)
35.59	2.5227	13.4	(0,0,1)
35.59	2.5227	13.4	(0,1,0)
36.63	2.4536	3.7	(6,4,4)
37.08	2.4248	3.3	(0,1,1)
37.22	2.4157	3.3	(3,2,1)
37.22	2.4157	3.3	(3,1,2)
43.00	2.1036	28.6	(3,2,3)
43.00	2.1036	28.6	(3,3,2)
43.09	2.0991	28.3	(6,3,3)
46.88	1.9381	4.5	(3,3,3)
47.10	1.9294	4.3	(6,4,3)
47.10	1.9294	4.3	(6,3,4)
56.24	1.6357	1.9	(9,6,6)
56.57	1.6268	4.5	(6,5,4)
56.57	1.6268	4.5	(6,4,5)
56.75	1.6222	4.5	(9,5,5)
61.93	1.4983	7.7	(6,5,5)
62.20	1.4924	7.6	(9,6,5)
62.20	1.4924	7.6	(9,5,6)
62.81	1.4794	7.6	(3,1,0)
62.81	1.4794	7.6	(3,0,1)
62.93	1.4769	7.6	(0,1,-1)

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Energy Properties

Formation Energy/atom

-2.56819

eV/atom

Energy/atom

-7.78620

eV/atom

Energy above Hull

0.0575

eV/atom

Uncorrected Energy

-7.1095

eV/atom

Volume/atom

9.29

Å³

c/a Ratio

0.6397

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9946

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.044800

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.1812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.629%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0940

smaller = more stable mixing

VEC

3.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.636

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzogs aaaeczfa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755147

Reference Citation

The crystal structure and related material properties of Li3TiCr2O6 were obtained from the Materials Project database (MP-ID: mp-755147, 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_Li3TiCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.56598587
_cell_length_b   9.95755001
_cell_length_c   9.95754677
_cell_angle_alpha   17.05877140
_cell_angle_beta   16.56636547
_cell_angle_gamma   16.56634165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3TiCr2O6
_chemical_formula_sum   'Li3 Ti1 Cr2 O6'
_cell_volume   111.48697568
_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  0.16666800  0.49999900  0.50000100  1.0
  Li  Li1  1  0.50010800  0.49816200  0.49816500  1.0
  Li  Li2  1  0.83322700  0.50183400  0.50183700  1.0
  Ti  Ti3  1  0.66666900  0.99999800  0.00000000  1.0
  Cr  Cr4  1  0.00288200  0.99823200  0.99820500  1.0
  Cr  Cr5  1  0.33044200  0.00178500  0.00178600  1.0
  O  O6  1  0.24619800  0.25802800  0.25803600  1.0
  O  O7  1  0.58069300  0.25916600  0.25917800  1.0
  O  O8  1  0.08713800  0.74196700  0.74196700  1.0
  O  O9  1  0.91941200  0.25093300  0.25094300  1.0
  O  O10  1  0.41392300  0.74906300  0.74905900  1.0
  O  O11  1  0.75264100  0.74083300  0.74082400  1.0

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