Ti2GaFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-999059 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ti2GaFe

MP-ID

mp-999059

Elements

Sites

Density

6.4385

g/cm³

Volume

57.08

Å³

Cell a

4.3217

Cell b

4.3217

Cell c

4.3217

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 5)

2θ	d (Å)	I	hkl
25.24	3.5287	3.8	(1,1,1)
41.80	2.1609	100.0	(2,1,1)
49.46	1.8428	2.2	(2,2,1)
60.60	1.5280	15.3	(2,2,0)
76.33	1.2476	29.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.23804

eV/atom

Energy/atom

-7.06031

eV/atom

Energy above Hull

0.2082

eV/atom

Uncorrected Energy

-7.0603

eV/atom

Volume/atom

14.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9941

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017420

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

1.0783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1402

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.017

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacitvn aaaddhxc aaadwntk aaaettrf aaafissy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999059

Reference Citation

The crystal structure and related material properties of Ti2GaFe were obtained from the Materials Project database (MP-ID: mp-999059, 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_Ti2GaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32170371
_cell_length_b   4.32170371
_cell_length_c   4.32170371
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaFe
_chemical_formula_sum   'Ti2 Ga1 Fe1'
_cell_volume   57.07553212
_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
  Ga  Ga2  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.50000000  1.0

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