Ti2Mn3Co3O16

High-Entropy Materials HEA

MP-ID: mp-771910 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ti2Mn3Co3O16

MP-ID

mp-771910

Elements

Sites

Density

4.5594

g/cm³

Volume

252.52

Å³

Cell a

5.6772

Cell b

5.6772

Cell c

9.0259

α Angle

89.30

β Angle

89.30

γ Angle

60.24

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
19.67	4.5125	100.0	(0,0,0,2)
20.47	4.3389	20.2	(1,1,-2,1)
20.47	4.3383	37.1	(1,0,-1,1)
20.60	4.3126	33.4	(1,0,-1,-1)
20.72	4.2879	15.6	(1,1,-2,-1)
26.64	3.3461	5.3	(1,1,-2,2)
26.69	3.3399	10.7	(1,0,-1,2)
26.88	3.3165	11.4	(1,0,-1,-2)
27.02	3.2994	5.7	(1,1,-2,-2)
34.75	2.5814	5.6	(1,1,-2,3)
34.83	2.5759	11.0	(1,0,-1,3)
35.06	2.5597	11.0	(1,0,-1,-3)
35.21	2.5492	5.7	(1,1,-2,-3)
36.46	2.4641	10.8	(2,0,-2,0)
36.60	2.4551	5.8	(2,2,-4,0)
37.22	2.4160	15.9	(2,1,-3,2)
37.33	2.4089	15.4	(1,-1,0,2)
37.64	2.3895	15.0	(2,1,-3,-2)
37.78	2.3814	21.0	(2,0,-2,1)
37.84	2.3775	10.7	(2,2,-4,1)
37.92	2.3729	20.7	(2,0,-2,-1)
38.12	2.3606	10.0	(2,2,-4,-1)
39.96	2.2562	5.2	(0,0,0,4)
41.63	2.1695	8.3	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.89565

eV/atom

Energy/atom

-7.88918

eV/atom

Energy above Hull

0.0670

eV/atom

Uncorrected Energy

-7.0179

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

1.5898

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

0.1092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8390

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.257

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuhbl aaacyfus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771910

Reference Citation

The crystal structure and related material properties of Ti2Mn3Co3O16 were obtained from the Materials Project database (MP-ID: mp-771910, 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_Ti2Mn3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67722853
_cell_length_b   5.67722853
_cell_length_c   9.02587284
_cell_angle_alpha   89.30135171
_cell_angle_beta   89.30135171
_cell_angle_gamma   60.23835760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Mn3Co3O16
_chemical_formula_sum   'Ti2 Mn3 Co3 O16'
_cell_volume   252.51521261
_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
  Ti  Ti0  1  0.66520100  0.66520100  0.50486200  1.0
  Ti  Ti1  1  0.33326000  0.33326000  0.00318400  1.0
  Mn  Mn2  1  0.83279900  0.83279900  0.78654700  1.0
  Mn  Mn3  1  0.16862000  0.66420000  0.28611600  1.0
  Mn  Mn4  1  0.66420000  0.16862000  0.28611600  1.0
  Co  Co5  1  0.33729500  0.83284100  0.78770700  1.0
  Co  Co6  1  0.83284100  0.33729500  0.78770700  1.0
  Co  Co7  1  0.16844900  0.16844900  0.28817200  1.0
  O  O8  1  0.33009600  0.83840500  0.39890200  1.0
  O  O9  1  0.52002000  0.52002000  0.67213300  1.0
  O  O10  1  0.66561800  0.66561800  0.89563400  1.0
  O  O11  1  0.00267500  0.00267500  0.68303800  1.0
  O  O12  1  0.00143000  0.00143000  0.18144500  1.0
  O  O13  1  0.83840500  0.33009600  0.39890200  1.0
  O  O14  1  0.51623400  0.96198900  0.66668000  1.0
  O  O15  1  0.96198900  0.51623400  0.66668000  1.0
  O  O16  1  0.16269800  0.16269800  0.89477500  1.0
  O  O17  1  0.83273600  0.83273600  0.40184900  1.0
  O  O18  1  0.03769200  0.47637500  0.16737700  1.0
  O  O19  1  0.47637500  0.03769200  0.16737700  1.0
  O  O20  1  0.33334200  0.33334200  0.39679300  1.0
  O  O21  1  0.16873300  0.66726900  0.89954300  1.0
  O  O22  1  0.48187400  0.48187400  0.16330400  1.0
  O  O23  1  0.66726900  0.16873300  0.89954300  1.0

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