TiGaFeCo

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-998964 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TiGaFeCo

MP-ID

mp-998964

Elements

Sites

Density

8.0796

g/cm³

Volume

47.76

Å³

Cell a

4.0724

Cell b

4.0724

Cell c

4.0724

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 5)

2θ	d (Å)	I	hkl
26.81	3.3251	3.0	(1,1,1)
44.49	2.0362	100.0	(2,1,1)
52.71	1.7365	1.7	(2,2,1)
64.75	1.4398	15.0	(2,2,0)
81.96	1.1756	29.4	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.47179

eV/atom

Energy/atom

-7.10355

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3688

eV/atom

Volume/atom

11.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

192.595

GPa

G_VRH

113.059

GPa

Young's Modulus E

283.670

GPa

Poisson Ratio ν

0.255

Pugh Ratio K/G

1.703

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.036

Lame λ

117.222

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

1.3141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.636%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1324

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.768

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciogx aaadunug aaaetqnx aaafiuhl aaagizow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998964

Reference Citation

The crystal structure and related material properties of TiGaFeCo were obtained from the Materials Project database (MP-ID: mp-998964, 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_TiGaFeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07239704
_cell_length_b   4.07239704
_cell_length_c   4.07239704
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaFeCo
_chemical_formula_sum   'Ti1 Ga1 Fe1 Co1'
_cell_volume   47.75681337
_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
  Ga  Ga1  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

Get direct link