TiInCo2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-865548 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiInCo2

MP-ID

mp-865548

Elements

Sites

Density

8.3820

g/cm³

Volume

55.58

Å³

Cell a

4.2841

Cell b

4.2842

Cell c

4.2839

α Angle

59.99

β Angle

59.99

γ Angle

59.99

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
25.46	3.4983	22.0	(1,1,1)
25.47	3.4975	22.1	(0,1,0)
25.47	3.4973	22.1	(1,0,0)
25.47	3.4972	22.1	(0,0,1)
29.49	3.0290	5.1	(1,0,1)
29.49	3.0290	5.1	(1,1,0)
29.49	3.0289	5.1	(0,1,1)
42.19	2.1421	100.0	(1,2,1)
42.19	2.1420	100.0	(2,1,1)
42.19	2.1419	100.0	(1,1,2)
42.20	2.1417	99.9	(1,-1,0)
42.20	2.1416	99.9	(0,1,-1)
42.20	2.1415	99.9	(1,0,-1)
49.92	1.8268	3.7	(2,2,1)
49.92	1.8268	3.7	(2,1,2)
49.92	1.8268	3.7	(1,2,2)
49.93	1.8266	3.7	(1,2,0)
49.93	1.8266	3.7	(0,2,1)
49.93	1.8265	3.7	(2,0,1)
49.93	1.8265	3.7	(2,1,0)
49.93	1.8265	3.7	(1,0,2)
49.93	1.8264	3.7	(1,-1,1)
49.93	1.8264	3.7	(0,1,2)
49.94	1.8263	3.7	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-0.22476

eV/atom

Energy/atom

-6.45513

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7356

eV/atom

Volume/atom

13.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1831

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.021290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.8218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1389

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.524

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadmelx aaadwpns aaaemupk aaaetuau aaafbqxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865548

Reference Citation

The crystal structure and related material properties of TiInCo2 were obtained from the Materials Project database (MP-ID: mp-865548, 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_TiInCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28404513
_cell_length_b   4.28419872
_cell_length_c   4.28387357
_cell_angle_alpha   59.98780648
_cell_angle_beta   59.98501195
_cell_angle_gamma   59.98770478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInCo2
_chemical_formula_sum   'Ti1 In1 Co2'
_cell_volume   55.57963508
_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  0.74990720  0.74993952  0.74983700  1.0
  In  In1  1  0.25002408  0.25000850  0.25007603  1.0
  Co  Co2  1  0.49998418  0.50002062  0.49997330  1.0
  Co  Co3  1  0.00008454  0.00003136  0.00011567  1.0

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