Li10Ti2Mn3Co3O16

High-Entropy Materials HEA

MP-ID: mp-779764 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li10Ti2Mn3Co3O16

MP-ID

mp-779764

Elements

Sites

Density

4.0566

g/cm³

Volume

312.23

Å³

Cell a

5.9224

Cell b

6.0375

Cell c

9.9572

α Angle

90.88

β Angle

90.79

γ Angle

118.68

Space Group

Point Group

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
17.82	4.9766	100.0	(0,0,2)
18.78	4.7243	28.5	(0,1,-1)
19.08	4.6513	28.7	(1,0,-1)
19.18	4.6267	31.5	(0,1,1)
19.42	4.5699	26.7	(1,-1,1)
19.43	4.5680	27.5	(1,-1,-1)
19.47	4.5600	25.7	(1,0,1)
24.23	3.6727	9.7	(0,1,-2)
24.47	3.6377	6.5	(1,0,-2)
24.86	3.5817	8.3	(0,1,2)
24.89	3.5772	6.2	(1,-1,2)
24.90	3.5754	9.2	(1,-1,-2)
25.08	3.5509	9.6	(1,0,2)
31.46	2.8438	10.7	(0,1,-3)
31.65	2.8272	10.1	(1,0,-3)
32.10	2.7886	8.6	(1,-1,3)
32.11	2.7873	6.2	(1,-1,-3)
32.20	2.7802	8.0	(0,1,3)
32.37	2.7659	5.9	(1,0,3)
33.86	2.6476	11.9	(0,2,0)
34.05	2.6330	14.0	(1,1,-2)
34.53	2.5972	9.5	(2,0,0)
34.54	2.5966	12.4	(1,-2,2)
34.85	2.5747	33.3	(0,2,-1)

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Energy Properties

Formation Energy/atom

-2.16366

eV/atom

Energy/atom

-6.95584

eV/atom

Energy above Hull

0.1239

eV/atom

Uncorrected Energy

-6.3408

eV/atom

Volume/atom

9.18

Å³

c/a Ratio

1.6813

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8891

J/mol·K

Ω Parameter

0.2007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.671%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1060

smaller = more stable mixing

VEC

3.824

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.565

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8138

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzfbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779764

Reference Citation

The crystal structure and related material properties of Li10Ti2Mn3Co3O16 were obtained from the Materials Project database (MP-ID: mp-779764, 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…

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Raw CIF Data

# generated using pymatgen
data_Li10Ti2Mn3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92243200
_cell_length_b   6.03745960
_cell_length_c   9.95723273
_cell_angle_alpha   90.88491513
_cell_angle_beta   90.79029360
_cell_angle_gamma   118.67951077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10Ti2Mn3Co3O16
_chemical_formula_sum   'Li10 Ti2 Mn3 Co3 O16'
_cell_volume   312.22754795
_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  0.99893100  0.02099200  0.97151100  1.0
  Li  Li1  1  0.99680200  0.97721100  0.48335600  1.0
  Li  Li2  1  0.81594200  0.59832600  0.54152300  1.0
  Li  Li3  1  0.68244600  0.35598900  0.75872600  1.0
  Li  Li4  1  0.39689800  0.21505200  0.54503900  1.0
  Li  Li5  1  0.19072800  0.81243300  0.04446700  1.0
  Li  Li6  1  0.82602700  0.19432400  0.55528600  1.0
  Li  Li7  1  0.60369100  0.81820900  0.04129000  1.0
  Li  Li8  1  0.20758800  0.41380200  0.04021200  1.0
  Li  Li9  1  0.34025600  0.67974600  0.26670000  1.0
  Ti  Ti10  1  0.68085900  0.36980300  0.01682900  1.0
  Ti  Ti11  1  0.35814300  0.69990100  0.53403400  1.0
  Mn  Mn12  1  0.83963700  0.17674100  0.27813400  1.0
  Mn  Mn13  1  0.34253800  0.18122700  0.27629100  1.0
  Mn  Mn14  1  0.18321700  0.35518700  0.77867500  1.0
  Co  Co15  1  0.83353400  0.66568100  0.27972100  1.0
  Co  Co16  1  0.17577600  0.84874200  0.78001500  1.0
  Co  Co17  1  0.66480800  0.84499700  0.78076600  1.0
  O  O18  1  0.83037000  0.67269500  0.91458800  1.0
  O  O19  1  0.51880000  0.51275000  0.14801700  1.0
  O  O20  1  0.00758700  0.01919500  0.17049300  1.0
  O  O21  1  0.98552900  0.50577900  0.14688000  1.0
  O  O22  1  0.34457000  0.19675600  0.91681000  1.0
  O  O23  1  0.66463100  0.31619800  0.39317400  1.0
  O  O24  1  0.99925500  0.00838200  0.67102900  1.0
  O  O25  1  0.51675000  0.03643900  0.16046100  1.0
  O  O26  1  0.15870000  0.79608100  0.41509100  1.0
  O  O27  1  0.81223900  0.18446300  0.91406000  1.0
  O  O28  1  0.49640500  0.99711100  0.64506400  1.0
  O  O29  1  0.03191000  0.51836700  0.64816400  1.0
  O  O30  1  0.64632900  0.80648600  0.41579100  1.0
  O  O31  1  0.33721600  0.68886800  0.89815500  1.0
  O  O32  1  0.50564000  0.52120100  0.64651200  1.0
  O  O33  1  0.15831200  0.30404500  0.40125200  1.0

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