TiFeCoAs

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-998974 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TiFeCoAs

MP-ID

mp-998974

Elements

Sites

Density

7.9259

g/cm³

Volume

49.77

Å³

Cell a

4.1289

Cell b

4.1289

Cell c

4.1289

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 5)

2θ	d (Å)	I	hkl
26.44	3.3712	3.8	(1,1,1)
43.85	2.0644	100.0	(2,1,1)
51.94	1.7606	2.1	(2,1,0)
63.76	1.4598	15.2	(2,2,0)
80.60	1.1919	29.9	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.36153

eV/atom

Energy/atom

-7.40379

eV/atom

Energy above Hull

0.1405

eV/atom

Uncorrected Energy

-7.4038

eV/atom

Volume/atom

12.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040210

μB/Å³

Elastic Properties

K_VRH

187.342

GPa

G_VRH

52.824

GPa

Young's Modulus E

144.857

GPa

Poisson Ratio ν

0.371

Pugh Ratio K/G

3.547

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.717

Lame λ

152.126

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

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.6562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.083%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2270

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.500

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacinzw aaadwoot aaadxzis aaaetrpm aaafxcjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998974

Reference Citation

The crystal structure and related material properties of TiFeCoAs were obtained from the Materials Project database (MP-ID: mp-998974, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TiFeCoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12888842
_cell_length_b   4.12888842
_cell_length_c   4.12888842
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCoAs
_chemical_formula_sum   'Ti1 Fe1 Co1 As1'
_cell_volume   49.77192541
_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
  Fe  Fe1  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co2  1  0.75000000  0.75000000  0.75000000  1.0
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link