Li2Ti3CrO8

High-Entropy Materials HEA

MP-ID: mp-777904 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2Ti3CrO8

MP-ID

mp-777904

Elements

Sites

Density

3.8597

g/cm³

Volume

290.38

Å³

Cell a

5.8955

Cell b

5.8955

Cell c

9.6469

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.39	4.8234	51.8	(0,0,0,2)
19.67	4.5126	100.0	(1,0,-1,1)
25.40	3.5062	33.0	(1,0,-1,2)
30.32	2.9478	1.5	(2,-1,-1,0)
32.92	2.7210	30.6	(1,0,-1,3)
35.15	2.5529	11.4	(2,0,-2,0)
35.70	2.5153	53.9	(2,-1,-1,2)
36.41	2.4679	36.4	(2,0,-2,1)
37.28	2.4117	3.5	(0,0,0,4)
39.96	2.2563	42.1	(2,0,-2,2)
45.36	1.9994	19.8	(2,-2,0,3)
45.36	1.9994	39.6	(2,0,-2,3)
48.08	1.8923	5.8	(3,-1,-2,1)
48.79	1.8666	2.4	(2,-1,-1,4)
50.57	1.8048	2.2	(1,0,-1,5)
50.97	1.7917	10.6	(3,-1,-2,2)
52.18	1.7531	21.3	(2,0,-2,4)
55.54	1.6547	19.1	(3,-1,-2,3)
57.30	1.6078	1.1	(0,0,0,6)
57.42	1.6049	12.3	(3,0,-3,2)
60.11	1.5392	42.4	(2,0,-2,5)
63.07	1.4739	39.8	(4,-2,-2,0)
66.21	1.4115	7.0	(2,-1,-1,6)
66.31	1.4096	6.7	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-3.03419

eV/atom

Energy/atom

-8.51570

eV/atom

Energy above Hull

0.0329

eV/atom

Uncorrected Energy

-7.9803

eV/atom

Volume/atom

10.37

Å³

c/a Ratio

1.6363

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9912

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027520

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

0.0632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.127%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0392

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-98.081

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkig aaadzejw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777904

Reference Citation

The crystal structure and related material properties of Li2Ti3CrO8 were obtained from the Materials Project database (MP-ID: mp-777904, 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_Li2Ti3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89554411
_cell_length_b   5.89554411
_cell_length_c   9.64688900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ti3CrO8
_chemical_formula_sum   'Li4 Ti6 Cr2 O16'
_cell_volume   290.37932666
_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  0.33333300  0.66666700  0.89218500  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99660000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49660000  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39218500  1.0
  Ti  Ti4  1  0.16905600  0.83094400  0.21348100  1.0
  Ti  Ti5  1  0.16905600  0.33811100  0.21348100  1.0
  Ti  Ti6  1  0.66188900  0.83094400  0.21348100  1.0
  Ti  Ti7  1  0.33811100  0.16905600  0.71348100  1.0
  Ti  Ti8  1  0.83094400  0.66188900  0.71348100  1.0
  Ti  Ti9  1  0.83094400  0.16905600  0.71348100  1.0
  Cr  Cr10  1  0.33333300  0.66666700  0.48403900  1.0
  Cr  Cr11  1  0.66666700  0.33333300  0.98403900  1.0
  O  O12  1  0.16353800  0.83646200  0.60351200  1.0
  O  O13  1  0.03991000  0.51995500  0.33835800  1.0
  O  O14  1  0.33333300  0.66666700  0.10290100  1.0
  O  O15  1  0.00000000  0.00000000  0.31220700  1.0
  O  O16  1  0.00000000  0.00000000  0.81220700  1.0
  O  O17  1  0.16353800  0.32707500  0.60351200  1.0
  O  O18  1  0.48004500  0.96009000  0.33835800  1.0
  O  O19  1  0.48004500  0.51995500  0.33835800  1.0
  O  O20  1  0.32707500  0.16353800  0.10351200  1.0
  O  O21  1  0.67292500  0.83646200  0.60351200  1.0
  O  O22  1  0.51995500  0.48004500  0.83835800  1.0
  O  O23  1  0.51995500  0.03991000  0.83835800  1.0
  O  O24  1  0.66666700  0.33333300  0.60290100  1.0
  O  O25  1  0.83646200  0.67292500  0.10351200  1.0
  O  O26  1  0.96009000  0.48004500  0.83835800  1.0
  O  O27  1  0.83646200  0.16353800  0.10351200  1.0

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