Ti2AlFe

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-999069 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ti2AlFe

MP-ID

mp-999069

Elements

Sites

Density

5.1611

g/cm³

Volume

57.45

Å³

Cell a

4.3312

Cell b

4.3312

Cell c

4.3312

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 8)

2θ	d (Å)	I	hkl
25.18	3.5364	4.6	(1,1,1)
29.16	3.0626	4.4	(1,1,0)
41.71	2.1656	100.0	(2,1,1)
49.35	1.8468	1.9	(2,2,1)
51.70	1.7682	1.0	(2,2,2)
60.46	1.5313	15.2	(2,2,0)
68.51	1.3696	1.1	(3,2,1)
76.14	1.2503	29.2	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.23222

eV/atom

Energy/atom

-7.23386

eV/atom

Energy above Hull

0.1817

eV/atom

Uncorrected Energy

-7.2339

eV/atom

Volume/atom

14.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017410

μB/Å³

Elastic Properties

K_VRH

412.064

GPa

G_VRH

12.007

GPa

Young's Modulus E

35.674

GPa

Poisson Ratio ν

0.486

Pugh Ratio K/G

34.319

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.501

Lame λ

404.059

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

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5010

Homogeneous Poisson ν

0.4860

Debye Temperature

213.6

Sound Velocity

1,744.6

m/s

Homogeneity

0.4860

Related Tasks

Related computation task IDs (5)

aaaciopu aaadcqce aaadwozd aaaettst aaafxcmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999069

Reference Citation

The crystal structure and related material properties of Ti2AlFe were obtained from the Materials Project database (MP-ID: mp-999069, 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

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Raw CIF Data

# generated using pymatgen
data_Ti2AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33114641
_cell_length_b   4.33114641
_cell_length_c   4.33114641
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlFe
_chemical_formula_sum   'Ti2 Al1 Fe1'
_cell_volume   57.45047160
_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
  Fe  Fe3  1  0.50000000  0.50000000  0.50000000  1.0

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