TiGaFe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-636320 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiGaFe2

MP-ID

mp-636320

Elements

Sites

Density

7.8597

g/cm³

Volume

48.44

Å³

Cell a

4.0926

Cell b

4.0926

Cell c

4.0884

α Angle

60.05

β Angle

60.05

γ Angle

59.95

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
26.68	3.3412	4.5	(0,0,1)
26.68	3.3412	4.5	(1,0,0)
26.68	3.3412	4.5	(0,1,0)
26.69	3.3400	4.4	(1,1,1)
44.25	2.0469	100.0	(1,0,-1)
44.25	2.0469	100.0	(0,1,-1)
44.26	2.0463	99.9	(2,1,1)
44.26	2.0463	99.9	(1,2,1)
44.30	2.0447	99.7	(1,-1,0)
44.31	2.0442	99.6	(1,1,2)
64.30	1.4487	30.1	(2,2,0)
64.45	1.4456	29.9	(0,2,2)
64.45	1.4456	29.9	(2,0,2)
81.40	1.1822	14.7	(1,1,-2)
81.41	1.1821	14.7	(3,1,0)
81.41	1.1821	14.7	(1,3,0)
81.44	1.1817	14.7	(3,3,2)
81.51	1.1809	14.6	(2,-1,-1)
81.51	1.1809	14.6	(1,-2,1)
81.52	1.1808	14.6	(0,1,3)
81.52	1.1808	14.6	(1,0,3)
81.52	1.1808	14.6	(3,0,1)
81.52	1.1808	14.6	(0,3,1)
81.54	1.1805	14.6	(2,3,3)

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Energy Properties

Formation Energy/atom

-0.36047

eV/atom

Energy/atom

-7.32638

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4705

eV/atom

Volume/atom

12.11

Å³

c/a Ratio

0.9990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9416

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.019440

μB/Å³

Elastic Properties

K_VRH

190.307

GPa

G_VRH

102.391

GPa

Young's Modulus E

260.461

GPa

Poisson Ratio ν

0.272

Pugh Ratio K/G

1.859

Vickers Hardness Est.

11.524

GPa

Ductility

Brittle

Anisotropy

0.292

Lame λ

122.046

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

1.6339

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.455%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1230

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.758

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2920

Homogeneous Poisson ν

0.2720

Debye Temperature

520.7

Sound Velocity

4,017.5

m/s

Homogeneity

0.2720

Related Tasks

Related computation task IDs (5)

aaacipbe aaaeilma aaaeuunj aaafaiev aaafsrfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636320

Reference Citation

The crystal structure and related material properties of TiGaFe2 were obtained from the Materials Project database (MP-ID: mp-636320, 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_TiGaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09260137
_cell_length_b   4.09259996
_cell_length_c   4.08837108
_cell_angle_alpha   60.05235988
_cell_angle_beta   60.05251095
_cell_angle_gamma   59.94853109
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaFe2
_chemical_formula_sum   'Ti1 Ga1 Fe2'
_cell_volume   48.44046673
_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  0.50001251  0.50000770  0.49998737  1.0
  Ga  Ga1  1  0.99999485  0.99999513  0.00000651  1.0
  Fe  Fe2  1  0.24993201  0.24992874  0.24986971  1.0
  Fe  Fe3  1  0.75005963  0.75006743  0.75013541  1.0

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