TiFe2Si

弹性数据 ELA

MP-ID: mp-866141 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiFe2Si

MP-ID

mp-866141

Elements

Sites

Density

6.9232

g/cm³

Volume

45.01

Å³

Cell a

3.9930

Cell b

3.9930

Cell c

3.9930

α Angle

59.99

β Angle

59.99

γ Angle

59.99

Space Group

Fm-3m

Point Group

m-3m

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 12)

2θ	d (Å)	I	hkl
27.35	3.2605	1.3	(1,1,1)
27.36	3.2598	4.0	(1,0,0)
31.69	2.8232	13.5	(1,1,0)
45.43	1.9965	100.0	(2,1,1)
45.44	1.9962	99.9	(1,0,-1)
56.46	1.6299	2.4	(2,0,0)
66.20	1.4116	29.5	(2,2,0)
75.26	1.2627	1.7	(3,2,1)
75.27	1.2625	1.7	(2,1,-1)
83.95	1.1527	14.6	(3,3,2)
83.96	1.1526	29.3	(3,1,0)
83.97	1.1525	14.6	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.67486

eV/atom

Energy/atom

-8.24007

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1548

eV/atom

Volume/atom

11.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.402

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

230.374

GPa

G_VRH

146.521

GPa

Young's Modulus E

362.674

GPa

Poisson Ratio ν

0.238

Pugh Ratio K/G

1.572

Vickers Hardness Est.

18.784

GPa

Ductility

Ductile

Anisotropy

0.013

Lame λ

132.693

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0130

Homogeneous Poisson ν

0.2380

Debye Temperature

677.4

Sound Velocity

5,100.0

m/s

Homogeneity

0.2380

Related Tasks

Related computation task IDs (6)

aaacmxrd aaadnrud aaadwlnm aaaehewn aaaettiw aaafcnfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866141

Reference Citation

The crystal structure and related material properties of TiFe2Si were obtained from the Materials Project database (MP-ID: mp-866141, 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_TiFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99296333
_cell_length_b   3.99296333
_cell_length_c   3.99296333
_cell_angle_alpha   59.98995358
_cell_angle_beta   59.98995358
_cell_angle_gamma   59.98995358
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Si
_chemical_formula_sum   'Ti1 Fe2 Si1'
_cell_volume   45.00616696
_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  0.74999247  0.74999247  0.74999247  1.0
  Fe  Fe1  1  -0.00000001  -0.00000001  -0.00000001  1.0
  Fe  Fe2  1  0.49999974  0.49999974  0.49999974  1.0
  Si  Si3  1  0.25000479  0.25000479  0.25000479  1.0

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