TaAlFe2

Elasticity Data ELA

MP-ID: mp-867249 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TaAlFe2

MP-ID

mp-867249

Elements

Sites

Density

10.5210

g/cm³

Volume

50.45

Å³

Cell a

4.1474

Cell b

4.1474

Cell c

4.1474

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

Yes

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 10)

2θ	d (Å)	I	hkl
26.32	3.3864	56.1	(1,1,1)
30.48	2.9327	9.5	(1,1,0)
43.65	2.0737	100.0	(2,1,1)
51.69	1.7685	27.5	(2,2,1)
54.17	1.6932	3.0	(2,2,2)
63.44	1.4663	15.9	(2,2,0)
69.91	1.3456	11.2	(3,2,2)
72.00	1.3115	4.2	(3,2,1)
80.17	1.1973	32.2	(3,3,2)
86.15	1.1288	8.9	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.45034

eV/atom

Energy/atom

-8.58847

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3258

eV/atom

Volume/atom

12.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.320

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

219.675

GPa

G_VRH

139.325

GPa

Young's Modulus E

345.032

GPa

Poisson Ratio ν

0.238

Pugh Ratio K/G

1.577

Vickers Hardness Est.

18.082

GPa

Ductility

Ductile

Anisotropy

0.000

Lame λ

126.792

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.2380

Debye Temperature

515.9

Sound Velocity

4,034.5

m/s

Homogeneity

0.2380

Related Tasks

Related computation task IDs (6)

aaaciapy aaadjtta aaadwpus aaaeilde aaaesaoy aaafsiit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867249

Reference Citation

The crystal structure and related material properties of TaAlFe2 were obtained from the Materials Project database (MP-ID: mp-867249, 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_TaAlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14743806
_cell_length_b   4.14743806
_cell_length_c   4.14743806
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlFe2
_chemical_formula_sum   'Ta1 Al1 Fe2'
_cell_volume   50.44576703
_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
  Ta  Ta0  1  0.75000000  0.75000000  0.75000000  1.0
  Al  Al1  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.50000000  1.0

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