TiFe2As

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-999002 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiFe2As

MP-ID

mp-999002

Elements

Sites

Density

8.0154

g/cm³

Volume

48.58

Å³

Cell a

4.0956

Cell b

4.0956

Cell c

4.0956

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 5)

2θ	d (Å)	I	hkl
26.66	3.3440	3.9	(1,1,1)
44.23	2.0478	100.0	(2,1,1)
52.39	1.7464	2.2	(2,2,1)
64.34	1.4480	15.1	(2,2,0)
81.39	1.1823	29.9	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.32958

eV/atom

Energy/atom

-7.70599

eV/atom

Energy above Hull

0.1725

eV/atom

Uncorrected Energy

-7.7060

eV/atom

Volume/atom

12.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0052

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020690

μB/Å³

Elastic Properties

K_VRH

207.251

GPa

G_VRH

178.915

GPa

Young's Modulus E

416.805

GPa

Poisson Ratio ν

0.165

Pugh Ratio K/G

1.158

Vickers Hardness Est.

32.005

GPa

Ductility

Ductile

Anisotropy

-4.800

Lame λ

87.974

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.8000

Homogeneous Poisson ν

0.1650

Debye Temperature

765.0

Sound Velocity

5,196.8

m/s

Homogeneity

0.1650

Related Tasks

Related computation task IDs (5)

aaacisce aaadwmkb aaadycue aaaetrql aaafyhyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999002

Reference Citation

The crystal structure and related material properties of TiFe2As were obtained from the Materials Project database (MP-ID: mp-999002, 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_TiFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09556106
_cell_length_b   4.09556106
_cell_length_c   4.09556106
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2As
_chemical_formula_sum   'Ti1 Fe2 As1'
_cell_volume   48.57638795
_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
  Fe  Fe1  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe2  1  0.25000000  0.25000000  0.25000000  1.0
  As  As3  1  0.50000000  0.50000000  0.50000000  1.0

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