Li4Ti3Nb3Cr2O16

High-Entropy Materials HEA

MP-ID: mp-763490 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Nb3Cr2O16

MP-ID

mp-763490

Elements

Sites

Density

4.3533

g/cm³

Volume

308.99

Å³

Cell a

6.0047

Cell b

6.0047

Cell c

9.9394

α Angle

89.49

β Angle

89.49

γ Angle

59.57

Space Group

Point Group

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
8.90	9.9389	6.4	(0,0,0,1)
17.01	5.2113	12.3	(1,1,-2,0)
17.13	5.1774	1.3	(1,0,-1,0)
17.85	4.9695	100.0	(0,0,0,2)
19.15	4.6351	27.3	(1,1,-2,1)
19.29	4.6014	51.4	(1,0,-1,1)
19.31	4.5958	11.6	(1,1,-2,-1)
19.37	4.5821	29.8	(1,0,-1,-1)
24.63	3.6151	9.5	(1,1,-2,2)
24.77	3.5944	9.0	(1,0,-1,2)
24.89	3.5779	13.4	(1,1,-2,-2)
24.90	3.5760	9.3	(1,0,-1,-2)
31.04	2.8811	1.1	(2,1,-3,1)
31.20	2.8668	1.3	(2,1,-3,-1)
31.31	2.8569	8.2	(1,-1,0,1)
31.86	2.8090	6.3	(1,1,-2,3)
32.00	2.7971	13.1	(1,0,-1,3)
32.15	2.7841	15.5	(1,0,-1,-3)
32.17	2.7828	7.6	(1,1,-2,-3)
34.42	2.6056	6.7	(2,2,-4,0)
34.65	2.5887	12.5	(2,0,-2,0)
34.77	2.5799	20.3	(2,1,-3,2)
35.06	2.5595	18.6	(2,1,-3,-2)
35.09	2.5574	19.1	(1,-1,0,2)

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Energy Properties

Formation Energy/atom

-2.80859

eV/atom

Energy/atom

-8.52643

eV/atom

Energy above Hull

0.0944

eV/atom

Uncorrected Energy

-7.9911

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.6553

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.4808

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024210

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.1584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.046%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0331

smaller = more stable mixing

VEC

3.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.092

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyzde aaadyuft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763490

Reference Citation

The crystal structure and related material properties of Li4Ti3Nb3Cr2O16 were obtained from the Materials Project database (MP-ID: mp-763490, 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_Li4Ti3Nb3Cr2O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00472656
_cell_length_b   6.00472656
_cell_length_c   9.93942991
_cell_angle_alpha   89.48554606
_cell_angle_beta   89.48554606
_cell_angle_gamma   59.56774658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Nb3Cr2O16
_chemical_formula_sum   'Li4 Ti3 Nb3 Cr2 O16'
_cell_volume   308.99194963
_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  0.66586000  0.66586000  0.89968700  1.0
  Li  Li1  1  0.01148000  0.01148000  0.99338100  1.0
  Li  Li2  1  0.00624900  0.00624900  0.49698500  1.0
  Li  Li3  1  0.33104300  0.33104300  0.39110100  1.0
  Ti  Ti4  1  0.83124000  0.33813800  0.21666400  1.0
  Ti  Ti5  1  0.33813800  0.83124000  0.21666400  1.0
  Ti  Ti6  1  0.16498100  0.16498100  0.71830300  1.0
  Nb  Nb7  1  0.83361200  0.83361200  0.21138900  1.0
  Nb  Nb8  1  0.64058700  0.18742000  0.70982700  1.0
  Nb  Nb9  1  0.18742000  0.64058700  0.70982700  1.0
  Cr  Cr10  1  0.66936800  0.66936800  0.48370200  1.0
  Cr  Cr11  1  0.33226000  0.33226000  0.98936500  1.0
  O  O12  1  0.83254600  0.33059200  0.60228700  1.0
  O  O13  1  0.52135000  0.52135000  0.33486100  1.0
  O  O14  1  0.66479700  0.66479700  0.10452200  1.0
  O  O15  1  0.00576800  0.00576800  0.31635000  1.0
  O  O16  1  0.00071100  0.00071100  0.81227300  1.0
  O  O17  1  0.33059200  0.83254600  0.60228700  1.0
  O  O18  1  0.96086300  0.51798000  0.33876700  1.0
  O  O19  1  0.51798000  0.96086300  0.33876700  1.0
  O  O20  1  0.16313300  0.16313300  0.10728000  1.0
  O  O21  1  0.83676500  0.83676500  0.59580700  1.0
  O  O22  1  0.47752100  0.03425400  0.83421700  1.0
  O  O23  1  0.03425400  0.47752100  0.83421700  1.0
  O  O24  1  0.31254600  0.31254600  0.58816700  1.0
  O  O25  1  0.67839500  0.16569400  0.10377000  1.0
  O  O26  1  0.48328600  0.48328600  0.85369200  1.0
  O  O27  1  0.16569400  0.67839500  0.10377000  1.0

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