TiInFe2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-998965 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiInFe2

MP-ID

mp-998965

Elements

Sites

Density

8.0865

g/cm³

Volume

56.34

Å³

Cell a

4.3031

Cell b

4.3031

Cell c

4.3031

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 9)

2θ	d (Å)	I	hkl
25.35	3.5135	15.3	(1,1,1)
29.35	3.0428	3.5	(1,1,0)
41.99	2.1516	100.0	(2,1,1)
49.69	1.8349	7.7	(2,2,1)
60.89	1.5214	15.4	(2,2,0)
67.03	1.3961	3.2	(3,2,2)
69.02	1.3608	1.3	(3,2,1)
76.72	1.2422	30.1	(3,3,2)
82.33	1.1712	2.5	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.03775

eV/atom

Energy/atom

-6.93642

eV/atom

Energy above Hull

0.1748

eV/atom

Uncorrected Energy

-6.9364

eV/atom

Volume/atom

14.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9720

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017250

μB/Å³

Elastic Properties

K_VRH

246.765

GPa

G_VRH

130.828

GPa

Young's Modulus E

333.540

GPa

Poisson Ratio ν

0.275

Pugh Ratio K/G

1.886

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.172

Lame λ

159.546

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 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

2.1280

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.040%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1201

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.086

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciqut aaadwopm aaadxxbv aaaerzlp aaafxbvy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998965

Reference Citation

The crystal structure and related material properties of TiInFe2 were obtained from the Materials Project database (MP-ID: mp-998965, 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_TiInFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30310539
_cell_length_b   4.30310539
_cell_length_c   4.30310539
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInFe2
_chemical_formula_sum   'Ti1 In1 Fe2'
_cell_volume   56.34183013
_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
  In  In1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe3  1  0.75000000  0.75000000  0.75000000  1.0

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