Ti2InCo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-999046 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ti2InCo

MP-ID

mp-999046

Elements

Sites

Density

6.9715

g/cm³

Volume

64.19

Å³

Cell a

4.4942

Cell b

4.4942

Cell c

4.4942

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
24.25	3.6695	16.5	(1,1,1)
28.08	3.1779	5.2	(1,1,0)
40.13	2.2471	100.0	(2,1,1)
47.44	1.9164	8.6	(2,2,1)
49.69	1.8348	1.5	(2,2,2)
58.05	1.5890	15.7	(2,2,0)
63.84	1.4581	3.6	(3,1,1)
65.70	1.4212	2.0	(3,2,1)
72.91	1.2974	30.5	(3,3,2)
78.14	1.2232	2.7	(3,3,3)
86.65	1.1236	9.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.05242

eV/atom

Energy/atom

-6.47331

eV/atom

Energy above Hull

0.2112

eV/atom

Uncorrected Energy

-6.4733

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9987

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.031140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

1.6367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1492

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.027

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacitba aaadwoai aaadyano aaaetqzp aaafxbhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999046

Reference Citation

The crystal structure and related material properties of Ti2InCo were obtained from the Materials Project database (MP-ID: mp-999046, 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_Ti2InCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49424484
_cell_length_b   4.49424484
_cell_length_c   4.49424484
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InCo
_chemical_formula_sum   'Ti2 In1 Co1'
_cell_volume   64.18819842
_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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.25000000  0.25000000  0.25000000  1.0
  In  In2  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0

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