TiFeCoSb

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-998973 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TiFeCoSb

MP-ID

mp-998973

Elements

Sites

Density

8.4087

g/cm³

Volume

56.16

Å³

Cell a

4.2986

Cell b

4.2986

Cell c

4.2986

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 9)

2θ	d (Å)	I	hkl
25.38	3.5098	16.4	(1,0,0)
29.38	3.0396	3.5	(1,1,0)
42.04	2.1493	100.0	(2,1,1)
49.74	1.8329	8.3	(2,2,1)
60.96	1.5198	15.6	(2,2,0)
67.11	1.3946	3.5	(3,1,1)
69.10	1.3593	1.4	(3,2,1)
76.82	1.2409	30.5	(3,3,2)
82.44	1.1699	2.8	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.35178

eV/atom

Energy/atom

-7.25876

eV/atom

Energy above Hull

0.1858

eV/atom

Uncorrected Energy

-7.2108

eV/atom

Volume/atom

14.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0042

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035680

μB/Å³

Elastic Properties

K_VRH

170.979

GPa

G_VRH

68.732

GPa

Young's Modulus E

181.831

GPa

Poisson Ratio ν

0.323

Pugh Ratio K/G

2.488

Vickers Hardness Est.

5.179

GPa

Ductility

Brittle

Anisotropy

0.450

Lame λ

125.158

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

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4500

Homogeneous Poisson ν

0.3230

Debye Temperature

395.1

Sound Velocity

3,202.8

m/s

Homogeneity

0.3230

Related Tasks

Related computation task IDs (5)

aaaciojc aaadcuzs aaadwpoi aaaeryxw aaafckom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998973

Reference Citation

The crystal structure and related material properties of TiFeCoSb were obtained from the Materials Project database (MP-ID: mp-998973, 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_TiFeCoSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29858132
_cell_length_b   4.29858132
_cell_length_c   4.29858132
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCoSb
_chemical_formula_sum   'Ti1 Fe1 Co1 Sb1'
_cell_volume   56.16431197
_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
  Sb  Sb3  1  0.00000000  0.00000000  0.00000000  1.0

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