TiFe

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-305 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

TiFe

MP-ID

mp-305

Elements

Sites

Density

6.7861

g/cm³

Volume

25.38

Å³

Cell a

2.9387

Cell b

2.9387

Cell c

2.9387

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 4)

2θ	d (Å)	I	hkl
30.42	2.9387	1.7	(1,0,0)
43.55	2.0780	100.0	(1,1,0)
63.29	1.4693	14.8	(2,0,0)
79.97	1.1997	28.3	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.42083

eV/atom

Energy/atom

-8.60359

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8962

eV/atom

Volume/atom

12.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

198.715

GPa

G_VRH

94.979

GPa

Young's Modulus E

245.779

GPa

Poisson Ratio ν

0.294

Pugh Ratio K/G

2.092

Vickers Hardness Est.

9.101

GPa

Ductility

Brittle

Anisotropy

0.522

Lame λ

135.396

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.754

Family

Fe-based Alloy

Matrix Element

Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5220

Homogeneous Poisson ν

0.2940

Debye Temperature

532.8

Sound Velocity

4,175.5

m/s

Homogeneity

0.2940

Related Tasks

Related computation task IDs (5)

aaacigei aaadqylo aaaegwzm aaaeuqxe aaafdenl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-305

Reference Citation

The crystal structure and related material properties of TiFe were obtained from the Materials Project database (MP-ID: mp-305, 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_TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93868071
_cell_length_b   2.93868071
_cell_length_c   2.93868071
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe
_chemical_formula_sum   'Ti1 Fe1'
_cell_volume   25.37798910
_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
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0

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