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TiFeSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8648 · Space group: Ima2 (#46)

Basic Information

Formula
TiFeSi
MP-ID
mp-8648
Elements
3
Sites
18
Density
5.6249
g/cm³
Volume
233.45
ų
Cell a
7.1213
Å
Cell b
7.1213
Å
Cell c
7.1213
Å
α Angle
127.86
°
β Angle
121.67
°
γ Angle
82.03
°
Space Group
Ima2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.20 5.8306 1.8 (1,0,0)
16.39 5.4088 7.6 (0,1,0)
16.50 5.3735 3.2 (1,1,-1)
25.33 3.5155 1.7 (1,1,0)
25.67 3.4704 5.5 (1,-1,1)
28.52 3.1297 3.4 (1,-1,-1)
28.71 3.1091 6.1 (1,2,-1)
30.61 2.9209 6.6 (1,0,1)
30.67 2.9153 4.1 (2,0,0)
33.13 2.7044 2.7 (0,2,0)
38.71 2.3261 2.2 (2,2,-1)
38.74 2.3242 42.5 (0,0,2)
38.89 2.3157 100.0 (2,1,0)
39.86 2.2618 5.1 (2,-1,1)
40.42 2.2317 4.7 (1,2,0)
42.37 2.1332 88.2 (1,1,1)
42.55 2.1245 35.9 (3,1,-1)
44.11 2.0532 6.8 (3,2,-2)
44.22 2.0482 36.3 (1,-2,-1)
44.44 2.0386 32.0 (1,3,-1)
44.57 2.0329 32.8 (2,3,-2)
45.05 2.0122 10.0 (2,0,1)
46.74 1.9435 1.9 (3,0,0)
48.62 1.8728 3.6 (0,2,1)
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Energy Properties

Formation Energy/atom
-0.71209
eV/atom
Energy/atom
-7.97570
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.9994
eV/atom
Volume/atom
12.97
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
0.7292
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.003120
μB/ų

Elastic Properties

KVRH
187.835
GPa
GVRH
113.376
GPa
Young's Modulus E
283.157
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.657
Vickers Hardness Est.
14.636
GPa
Ductility
Ductile
Anisotropy
0.317
Lame λ
112.251
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
0.333

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
0.3054
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.669%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1558
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-54.222
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
0.3170
Homogeneous Poisson ν
0.2490
Debye Temperature
631.3
K
Sound Velocity
4,983.5
m/s
Homogeneity
0.2490

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8648
Reference Citation

The crystal structure and related material properties of TiFeSi were obtained from the Materials Project database (MP-ID: mp-8648, 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_TiFeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12129108
_cell_length_b   7.12129108
_cell_length_c   7.12129108
_cell_angle_alpha   127.85865614
_cell_angle_beta   121.66945916
_cell_angle_gamma   82.02542190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSi
_chemical_formula_sum   'Ti6 Fe6 Si6'
_cell_volume   233.45028350
_cell_formula_units_Z   6
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  0.74664000  0.08056300  0.83392400  1.0
  Ti  Ti1  1  0.47644300  0.96154500  0.98510100  1.0
  Ti  Ti2  1  0.52355700  0.50865800  0.48510100  1.0
  Ti  Ti3  1  0.94584700  0.89646800  0.45062100  1.0
  Ti  Ti4  1  0.25336000  0.08728400  0.33392400  1.0
  Ti  Ti5  1  0.05415300  0.50477500  0.95062100  1.0
  Fe  Fe6  1  0.50000000  0.74868000  0.24868000  1.0
  Fe  Fe7  1  0.00000000  0.74868000  0.74868000  1.0
  Fe  Fe8  1  0.91032800  0.25555700  0.41258400  1.0
  Fe  Fe9  1  0.65702700  0.50225600  0.91258400  1.0
  Fe  Fe10  1  0.34297300  0.25555700  0.84523000  1.0
  Fe  Fe11  1  0.08967200  0.50225600  0.34523000  1.0
  Si  Si12  1  0.28021300  0.52312900  0.74291600  1.0
  Si  Si13  1  0.15904800  0.17239100  0.99650100  1.0
  Si  Si14  1  0.67588900  0.17239100  0.51334200  1.0
  Si  Si15  1  0.32411100  0.83745300  0.49650100  1.0
  Si  Si16  1  0.71978700  0.46270400  0.24291600  1.0
  Si  Si17  1  0.84095200  0.83745300  0.01334200  1.0
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