TiCo5O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756754 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

TiCo5O12

MP-ID

mp-756754

Elements

Sites

Density

4.2884

g/cm³

Volume

413.95

Å³

Cell a

4.9465

Cell b

4.9526

Cell c

19.5033

α Angle

89.97

β Angle

89.98

γ Angle

119.96

Space Group

C2/m

Point Group

2/m

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
18.19	4.8758	100.0	(0,0,0,4)
36.32	2.4733	6.1	(2,-1,-1,0)
36.87	2.4379	3.6	(0,0,0,8)
37.46	2.4007	6.3	(1,1,-2,2)
37.47	2.4004	6.5	(1,-2,1,-2)
37.48	2.3998	6.3	(1,-2,1,2)
37.48	2.3996	6.5	(1,1,-2,-2)
37.52	2.3971	1.0	(2,-1,-1,-2)
40.86	2.2088	1.8	(1,1,-2,4)
40.86	2.2084	1.3	(1,-2,1,-4)
40.88	2.2073	1.8	(1,-2,1,4)
40.89	2.2070	1.3	(1,1,-2,-4)
40.91	2.2061	6.8	(2,-1,-1,4)
40.92	2.2054	6.7	(2,-1,-1,-4)
46.06	1.9708	6.6	(1,1,-2,6)
46.07	1.9704	6.4	(1,-2,1,-6)
46.09	1.9693	6.6	(1,-2,1,6)
46.10	1.9689	6.4	(1,1,-2,-6)
46.13	1.9679	1.2	(2,-1,-1,-6)
52.71	1.7366	5.0	(2,-1,-1,8)
52.73	1.7359	5.4	(2,-1,-1,-8)
56.63	1.6253	1.0	(0,0,0,12)
60.38	1.5329	3.7	(1,1,-2,10)
60.40	1.5326	3.4	(1,-2,1,-10)

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Energy Properties

Formation Energy/atom

-1.41146

eV/atom

Energy/atom

-7.13025

eV/atom

Energy above Hull

0.0669

eV/atom

Uncorrected Energy

-6.2173

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

3.9428

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2928

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000710

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

0.7867

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5406

J/mol·K

Ω Parameter

0.1325

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.467%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7656

smaller = more stable mixing

VEC

5.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.358

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7161

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.608

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabugcg aaacwjgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756754

Reference Citation

The crystal structure and related material properties of TiCo5O12 were obtained from the Materials Project database (MP-ID: mp-756754, 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_TiCo5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94651997
_cell_length_b   4.95256191
_cell_length_c   19.50329255
_cell_angle_alpha   89.96643148
_cell_angle_beta   89.97619633
_cell_angle_gamma   119.95796815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo5O12
_chemical_formula_sum   'Ti2 Co10 O24'
_cell_volume   413.95374217
_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
  Ti  Ti0  1  0.00006000  0.00004000  0.99976100  1.0
  Ti  Ti1  1  0.99994700  0.99998900  0.50007400  1.0
  Co  Co2  1  0.50000900  0.99999000  0.25002000  1.0
  Co  Co3  1  0.50001400  0.99997400  0.74999300  1.0
  Co  Co4  1  0.83332300  0.66660100  0.74999300  1.0
  Co  Co5  1  0.16668500  0.33334200  0.25001900  1.0
  Co  Co6  1  0.16669400  0.33335200  0.74999100  1.0
  Co  Co7  1  0.83332000  0.66661600  0.25002000  1.0
  Co  Co8  1  0.33343100  0.66677400  0.00010600  1.0
  Co  Co9  1  0.33328500  0.66674400  0.49993200  1.0
  Co  Co10  1  0.66654900  0.33323000  0.49993300  1.0
  Co  Co11  1  0.66670500  0.33333800  0.00010500  1.0
  O  O12  1  0.16577600  0.99929500  0.29766500  1.0
  O  O13  1  0.16621300  0.99976100  0.79787800  1.0
  O  O14  1  0.83374200  0.99970000  0.20237700  1.0
  O  O15  1  0.83378600  0.00018200  0.70210600  1.0
  O  O16  1  0.34488400  0.99984900  0.05020000  1.0
  O  O17  1  0.34496200  0.99973300  0.55017800  1.0
  O  O18  1  0.65501900  0.00023300  0.44979600  1.0
  O  O19  1  0.65495000  0.00026700  0.94983100  1.0
  O  O20  1  0.65517100  0.65511100  0.05015500  1.0
  O  O21  1  0.65477100  0.65488400  0.55009400  1.0
  O  O22  1  0.00017800  0.65544200  0.44983900  1.0
  O  O23  1  0.00023500  0.65523500  0.94988800  1.0
  O  O24  1  0.99991400  0.34456900  0.05015200  1.0
  O  O25  1  0.99961900  0.34466100  0.55010100  1.0
  O  O26  1  0.34489300  0.34495900  0.44984100  1.0
  O  O27  1  0.34527800  0.34530600  0.94989200  1.0
  O  O28  1  0.50058000  0.33384200  0.20248800  1.0
  O  O29  1  0.50012400  0.33336300  0.70221200  1.0
  O  O30  1  0.16652200  0.66703400  0.20249100  1.0
  O  O31  1  0.16693100  0.66700700  0.70220900  1.0
  O  O32  1  0.83308500  0.33342100  0.29755400  1.0
  O  O33  1  0.83309500  0.33293400  0.79777700  1.0
  O  O34  1  0.50033200  0.66661700  0.29755100  1.0
  O  O35  1  0.49991400  0.66660700  0.79777600  1.0

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