Li2TiCr3O8

High-Entropy Materials HEA

MP-ID: mp-780807 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2TiCr3O8

MP-ID

mp-780807

Elements

Sites

Density

3.8180

g/cm³

Volume

300.74

Å³

Cell a

5.9203

Cell b

10.4650

Cell c

5.9175

α Angle

89.87

β Angle

119.85

γ Angle

106.43

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.92	4.9488	100.0	(0,2,0)
35.48	2.5304	10.6	(0,0,2)
35.50	2.5288	10.9	(2,-2,0)
35.58	2.5231	10.3	(2,0,-2)
36.31	2.4744	3.1	(0,4,0)
37.02	2.4282	2.2	(2,0,0)
37.11	2.4224	2.1	(0,2,-2)
37.12	2.4221	2.1	(2,-2,-2)
42.76	2.1147	19.7	(0,2,2)
42.88	2.1091	19.7	(2,-4,0)
42.94	2.1064	19.3	(2,2,-2)
46.72	1.9444	2.7	(2,2,0)
46.81	1.9408	2.8	(2,-4,-2)
46.89	1.9378	2.8	(0,4,-2)
56.15	1.6380	4.9	(0,4,2)
56.33	1.6332	4.8	(2,-6,0)
56.37	1.6323	4.9	(2,4,-2)
61.59	1.5057	4.8	(2,4,0)
61.68	1.5038	4.9	(2,-6,-2)
61.81	1.5010	4.8	(0,6,-2)
62.64	1.4830	5.4	(2,-2,2)
62.78	1.4801	5.3	(4,-2,-2)
62.81	1.4794	5.3	(2,0,-4)
65.66	1.4221	2.2	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.50118

eV/atom

Energy/atom

-8.23377

eV/atom

Energy above Hull

0.0829

eV/atom

Uncorrected Energy

-7.4128

eV/atom

Volume/atom

10.74

Å³

c/a Ratio

0.9995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.1839

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.446%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0232

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwcor aaacwxlx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780807

Reference Citation

The crystal structure and related material properties of Li2TiCr3O8 were obtained from the Materials Project database (MP-ID: mp-780807, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2TiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92026834
_cell_length_b   10.46504361
_cell_length_c   5.91753874
_cell_angle_alpha   89.87416741
_cell_angle_beta   119.85116242
_cell_angle_gamma   106.42919467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCr3O8
_chemical_formula_sum   'Li4 Ti2 Cr6 O16'
_cell_volume   300.73787125
_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  0.49999800  0.74997000  0.74996300  1.0
  Li  Li1  1  0.49999100  0.24998900  0.24993600  1.0
  Li  Li2  1  0.50004900  0.75002500  0.24996300  1.0
  Li  Li3  1  0.50002400  0.25000800  0.74997700  1.0
  Ti  Ti4  1  0.99994900  0.99994100  0.00004100  1.0
  Ti  Ti5  1  0.99992500  0.49993200  0.50000600  1.0
  Cr  Cr6  1  0.00000700  0.50001600  0.00000300  1.0
  Cr  Cr7  1  0.50007600  0.50002400  0.50007200  1.0
  Cr  Cr8  1  0.49996700  0.50000300  0.99995600  1.0
  Cr  Cr9  1  0.00001100  0.00001600  0.50002200  1.0
  Cr  Cr10  1  0.50003800  0.00002200  0.00004800  1.0
  Cr  Cr11  1  0.49999900  0.00000900  0.50000300  1.0
  O  O12  1  0.27689300  0.40038400  0.12787500  1.0
  O  O13  1  0.27691800  0.90037800  0.62788000  1.0
  O  O14  1  0.72296600  0.09954300  0.37211500  1.0
  O  O15  1  0.72296100  0.59952400  0.87208200  1.0
  O  O16  1  0.23859100  0.60626500  0.37426000  1.0
  O  O17  1  0.23862800  0.10631200  0.87427000  1.0
  O  O18  1  0.76146100  0.89372800  0.12574500  1.0
  O  O19  1  0.76148000  0.39378800  0.62573200  1.0
  O  O20  1  0.24395500  0.60802800  0.86667900  1.0
  O  O21  1  0.24401800  0.10807400  0.36672000  1.0
  O  O22  1  0.75604000  0.89195400  0.63331500  1.0
  O  O23  1  0.75609600  0.39200600  0.13335300  1.0
  O  O24  1  0.73293300  0.60309600  0.35797200  1.0
  O  O25  1  0.73304700  0.10313700  0.85810200  1.0
  O  O26  1  0.26694100  0.89688400  0.14190400  1.0
  O  O27  1  0.26704000  0.39693800  0.64200600  1.0

Get direct link