TiAlFeCo

弹性数据 ELA

MP-ID: mp-998980 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TiAlFeCo

MP-ID

mp-998980

Elements

Sites

Density

6.4231

g/cm³

Volume

49.02

Å³

Cell a

4.1081

Cell b

4.1081

Cell c

4.1081

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

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 8)

2θ	d (Å)	I	hkl
26.57	3.3542	3.1	(1,1,1)
30.78	2.9049	8.0	(1,1,0)
44.09	2.0540	100.0	(2,1,1)
52.22	1.7517	1.1	(2,2,1)
54.73	1.6771	1.9	(2,2,2)
64.12	1.4524	15.0	(2,2,0)
72.80	1.2991	2.2	(3,2,1)
81.09	1.1859	29.1	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.57489

eV/atom

Energy/atom

-7.38602

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3860

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.121

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

189.547

GPa

G_VRH

126.046

GPa

Young's Modulus E

309.528

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.504

Vickers Hardness Est.

18.015

GPa

Ductility

Ductile

Anisotropy

0.001

Lame λ

105.516

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.250

Element Family

3d-TM

Solute Fraction

0.750

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0010

Homogeneous Poisson ν

0.2280

Debye Temperature

633.3

Sound Velocity

4,905.5

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (5)

aaaciosk aaadcuwc aaadumtu aaaetsfw aaafxcga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998980

Reference Citation

The crystal structure and related material properties of TiAlFeCo were obtained from the Materials Project database (MP-ID: mp-998980, 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_TiAlFeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10807827
_cell_length_b   4.10807827
_cell_length_c   4.10807827
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlFeCo
_chemical_formula_sum   'Ti1 Al1 Fe1 Co1'
_cell_volume   49.02314052
_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
  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co3  1  0.75000000  0.75000000  0.75000000  1.0

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