TiFeCoSi

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-998971 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TiFeCoSi

MP-ID

mp-998971

Elements

Sites

Density

6.7537

g/cm³

Volume

46.90

Å³

Cell a

4.0478

Cell b

4.0478

Cell c

4.0478

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

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 7)

2θ	d (Å)	I	hkl
26.98	3.3050	2.6	(1,1,1)
31.25	2.8622	7.4	(1,1,0)
44.78	2.0239	100.0	(2,1,1)
55.62	1.6525	1.8	(2,2,2)
65.19	1.4311	14.9	(2,2,0)
74.07	1.2800	2.0	(3,2,1)
82.56	1.1685	29.3	(2,-1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.63163

eV/atom

Energy/atom

-7.86269

eV/atom

Energy above Hull

0.0292

eV/atom

Uncorrected Energy

-7.8804

eV/atom

Volume/atom

11.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021380

μB/Å³

Elastic Properties

K_VRH

215.232

GPa

G_VRH

90.291

GPa

Young's Modulus E

237.642

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.384

Vickers Hardness Est.

7.085

GPa

Ductility

Brittle

Anisotropy

0.544

Lame λ

155.038

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.250

Element Family

3d-TM

Solute Fraction

0.750

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5440

Homogeneous Poisson ν

0.3160

Debye Temperature

536.2

Sound Velocity

4,092.5

m/s

Homogeneity

0.3160

Related Tasks

Related computation task IDs (5)

aaacioot aaadwotw aaadydfe aaaettyl aaafxcbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998971

Reference Citation

The crystal structure and related material properties of TiFeCoSi were obtained from the Materials Project database (MP-ID: mp-998971, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TiFeCoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04775499
_cell_length_b   4.04775499
_cell_length_c   4.04775499
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCoSi
_chemical_formula_sum   'Ti1 Fe1 Co1 Si1'
_cell_volume   46.89512003
_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  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link