TiFeSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

TiFeSi

MP-ID

mp-8648

Elements

Sites

Density

5.6249

g/cm³

Volume

233.45

Å³

Cell a

7.1213

Cell b

7.1213

Cell c

7.1213

α Angle

127.86

β Angle

121.67

γ Angle

82.03

Space Group

Ima2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7292

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003120

μB/Å³

Elastic Properties

K_VRH

187.835

GPa

G_VRH

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

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

0.3170

Homogeneous Poisson ν

0.2490

Debye Temperature

631.3

Sound Velocity

4,983.5

m/s

Homogeneity

0.2490

Related Tasks

Related computation task IDs (5)

aaadnfis aaadragw aaaebwxx aaaeudes aaafddvq

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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