TiNi2Sb

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10261 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiNi2Sb

MP-ID

mp-10261

Elements

Sites

Density

8.3208

g/cm³

Volume

57.28

Å³

Cell a

4.3268

Cell b

4.3268

Cell c

4.3268

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 8)

2θ	d (Å)	I	hkl
25.21	3.5328	15.2	(1,1,1)
29.19	3.0595	2.1	(1,1,0)
41.75	2.1634	100.0	(2,1,1)
49.40	1.8450	7.8	(2,2,1)
60.52	1.5298	15.7	(2,2,0)
66.62	1.4038	3.3	(3,2,2)
76.23	1.2490	30.8	(3,3,2)
81.79	1.1776	2.6	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.40261

eV/atom

Energy/atom

-6.29880

eV/atom

Energy above Hull

0.0982

eV/atom

Uncorrected Energy

-6.2508

eV/atom

Volume/atom

14.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0109

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000190

μB/Å³

Elastic Properties

K_VRH

137.552

GPa

G_VRH

27.593

GPa

Young's Modulus E

77.591

GPa

Poisson Ratio ν

0.406

Pugh Ratio K/G

4.985

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

11.515

Lame λ

119.157

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4453

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.165%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1893

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadealr aaadmtwa aaadsygq aaaeuumk aaafsbkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10261

Reference Citation

The crystal structure and related material properties of TiNi2Sb were obtained from the Materials Project database (MP-ID: mp-10261, 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_TiNi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32680902
_cell_length_b   4.32680902
_cell_length_c   4.32680902
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Sb
_chemical_formula_sum   'Ti1 Ni2 Sb1'
_cell_volume   57.27804441
_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
  Ni  Ni1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.25000000  0.25000000  0.25000000  1.0
  Sb  Sb3  1  0.00000000  0.00000000  0.00000000  1.0

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