Ti2AlV

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-999068 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ti2AlV

MP-ID

mp-999068

Elements

Sites

Density

4.5326

g/cm³

Volume

63.62

Å³

Cell a

4.4809

Cell b

4.4809

Cell c

4.4809

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
24.33	3.6587	3.9	(1,1,1)
28.16	3.1685	2.5	(1,1,0)
40.25	2.2405	100.0	(2,1,1)
47.59	1.9107	1.6	(2,2,1)
58.24	1.5843	15.3	(2,2,0)
73.17	1.2935	29.4	(3,3,2)
86.97	1.1202	9.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.12455

eV/atom

Energy/atom

-11.79884

eV/atom

Energy above Hull

0.1358

eV/atom

Uncorrected Energy

-7.2606

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9163

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030120

μB/Å³

Elastic Properties

K_VRH

117.590

GPa

G_VRH

34.101

GPa

Young's Modulus E

93.285

GPa

Poisson Ratio ν

0.368

Pugh Ratio K/G

3.448

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

2.572

Lame λ

94.856

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 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

0.7562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0406

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacislj aaadcwrt aaadwocg aaaetrbd aaafxbol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999068

Reference Citation

The crystal structure and related material properties of Ti2AlV were obtained from the Materials Project database (MP-ID: mp-999068, 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_Ti2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48093567
_cell_length_b   4.48093567
_cell_length_c   4.48093567
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlV
_chemical_formula_sum   'Ti2 Al1 V1'
_cell_volume   63.61962869
_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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.25000000  0.25000000  0.25000000  1.0
  Al  Al2  1  0.75000000  0.75000000  0.75000000  1.0
  V  V3  1  0.50000000  0.50000000  0.50000000  1.0

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