TiFe2Sb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-998970 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiFe2Sb

MP-ID

mp-998970

Elements

Sites

Density

8.4568

g/cm³

Volume

55.24

Å³

Cell a

4.2748

Cell b

4.2748

Cell c

4.2748

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 10)

2θ	d (Å)	I	hkl
25.52	3.4904	16.8	(1,1,1)
29.55	3.0228	4.1	(1,1,0)
42.28	2.1374	100.0	(2,1,1)
50.04	1.8228	8.5	(2,2,1)
52.43	1.7452	1.2	(2,2,2)
61.34	1.5114	15.5	(2,2,0)
67.54	1.3869	3.6	(3,2,2)
69.54	1.3518	1.6	(3,2,1)
77.32	1.2340	30.5	(3,3,2)
83.00	1.1635	2.8	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.29650

eV/atom

Energy/atom

-7.53763

eV/atom

Energy above Hull

0.0272

eV/atom

Uncorrected Energy

-7.4896

eV/atom

Volume/atom

13.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0039

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018170

μB/Å³

Elastic Properties

K_VRH

187.429

GPa

G_VRH

27.731

GPa

Young's Modulus E

79.283

GPa

Poisson Ratio ν

0.429

Pugh Ratio K/G

6.759

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

235.866

Lame λ

168.942

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

0.8429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.371%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1812

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

235.8660

Homogeneous Poisson ν

0.4290

Debye Temperature

255.3

Sound Velocity

2,058.1

m/s

Homogeneity

0.4290

Related Tasks

Related computation task IDs (5)

aaacipoo aaadunxs aaadyeej aaaetqpa aaafcnlb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998970

Reference Citation

The crystal structure and related material properties of TiFe2Sb were obtained from the Materials Project database (MP-ID: mp-998970, 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_TiFe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27482819
_cell_length_b   4.27482819
_cell_length_c   4.27482819
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Sb
_chemical_formula_sum   'Ti1 Fe2 Sb1'
_cell_volume   55.23838790
_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  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe2  1  0.75000000  0.75000000  0.75000000  1.0
  Sb  Sb3  1  0.50000000  0.50000000  0.50000000  1.0

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