Ti3Al

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-999027 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ti3Al

MP-ID

mp-999027

Elements

Sites

Density

4.1959

g/cm³

Volume

67.51

Å³

Cell a

4.5704

Cell b

4.5704

Cell c

4.5704

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 7)

2θ	d (Å)	I	hkl
23.84	3.7317	3.9	(1,1,1)
27.60	3.2318	2.0	(1,1,0)
39.43	2.2852	100.0	(2,1,1)
46.60	1.9488	1.6	(2,2,1)
56.99	1.6159	15.5	(2,2,0)
71.51	1.3194	29.6	(3,3,2)
84.86	1.1426	9.0	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.17854

eV/atom

Energy/atom

-11.56488

eV/atom

Energy above Hull

0.1187

eV/atom

Uncorrected Energy

-7.0185

eV/atom

Volume/atom

16.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9763

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029270

μB/Å³

Elastic Properties

K_VRH

107.662

GPa

G_VRH

33.170

GPa

Young's Modulus E

90.242

GPa

Poisson Ratio ν

0.360

Pugh Ratio K/G

3.246

Vickers Hardness Est.

0.912

GPa

Ductility

Brittle

Anisotropy

3.702

Lame λ

85.549

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.852

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.7020

Homogeneous Poisson ν

0.3600

Debye Temperature

367.3

Sound Velocity

3,165.6

m/s

Homogeneity

0.3600

Related Tasks

Related computation task IDs (5)

aaaciqtm aaaduoaa aaadxjyp aaaetqhh aaafcmtv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999027

Reference Citation

The crystal structure and related material properties of Ti3Al were obtained from the Materials Project database (MP-ID: mp-999027, 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_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57042852
_cell_length_b   4.57042852
_cell_length_c   4.57042852
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti3 Al1'
_cell_volume   67.50808145
_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  0.75000000  0.75000000  0.75000000  1.0
  Ti  Ti1  1  0.25000000  0.25000000  0.25000000  1.0
  Ti  Ti2  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al3  1  0.50000000  0.50000000  0.50000000  1.0

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