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TiFeSb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
TiFeSb
MP-ID
mp-10755
Elements
3
Sites
3
Density
6.9434
g/cm³
Volume
53.92
ų
Cell a
4.2406
Å
Cell b
4.2406
Å
Cell c
4.2406
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.9880
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.018320
μB/ų

Elastic Properties

KVRH
119.461
GPa
GVRH
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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.555
Family
Ti-rich Multi-Component
Matrix Element
Ti · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0390
Homogeneous Poisson ν
0.2960
Debye Temperature
361.2
K
Sound Velocity
3,179.2
m/s
Homogeneity
0.2960

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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