TiFeSb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10755 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TiFeSb

MP-ID

mp-10755

Elements

Sites

Density

6.9434

g/cm³

Volume

53.92

Å³

Cell a

4.2406

Cell b

4.2406

Cell c

4.2406

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

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
25.73	3.4624	13.5	(0,0,1)
25.73	3.4624	40.6	(1,0,0)
29.80	2.9986	12.6	(1,1,0)
29.80	2.9986	25.1	(1,0,1)
42.64	2.1203	20.0	(0,1,-1)
42.64	2.1203	100.0	(1,0,-1)
50.47	1.8082	4.3	(1,1,-1)
50.47	1.8082	19.3	(2,1,0)
50.47	1.8082	2.1	(2,0,1)
52.89	1.7312	2.4	(0,0,2)
52.89	1.7312	7.3	(2,0,0)
61.89	1.4993	6.2	(2,2,0)
61.89	1.4993	12.5	(2,0,2)
68.16	1.3758	5.1	(2,0,-1)
68.16	1.3758	4.3	(3,2,2)
70.18	1.3410	1.0	(1,2,-1)
70.18	1.3410	3.1	(2,1,-1)
70.18	1.3410	7.3	(2,-1,1)
70.18	1.3410	1.0	(3,1,2)
78.06	1.2242	6.2	(1,1,-2)
78.06	1.2242	9.3	(1,0,3)
78.06	1.2242	21.6	(3,1,0)
83.82	1.1542	1.5	(2,2,-1)
83.82	1.1542	2.0	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.43160

eV/atom

Energy/atom

-7.26311

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0347

eV/atom

Volume/atom

17.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9880

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018320

μB/Å³

Elastic Properties

K_VRH

119.461

GPa

G_VRH

56.301

GPa

Young's Modulus E

145.971

GPa

Poisson Ratio ν

0.296

Pugh Ratio K/G

2.122

Vickers Hardness Est.

5.767

GPa

Ductility

Brittle

Anisotropy

0.039

Lame λ

81.927

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8112

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2089

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.474

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.555

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0390

Homogeneous Poisson ν

0.2960

Debye Temperature

361.2

Sound Velocity

3,179.2

m/s

Homogeneity

0.2960

Related Tasks

Related computation task IDs (5)

aaadmpjt aaadrbns aaaegurp aaaeulaq aaafofym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10755

Reference Citation

The crystal structure and related material properties of TiFeSb were obtained from the Materials Project database (MP-ID: mp-10755, 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_TiFeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24060236
_cell_length_b   4.24060273
_cell_length_c   4.24060269
_cell_angle_alpha   60.00000866
_cell_angle_beta   60.00000576
_cell_angle_gamma   59.99999712
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSb
_chemical_formula_sum   'Ti1 Fe1 Sb1'
_cell_volume   53.92221998
_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
  Sb  Sb2  1  0.50000000  0.50000000  0.50000000  1.0

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