Hf2FeTc

高熵材料 HEA 传统材料 TRA

MP-ID: mp-983362 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf2FeTc

MP-ID

mp-983362

Elements

Sites

Density

13.1439

g/cm³

Volume

64.54

Å³

Cell a

4.5023

Cell b

4.5023

Cell c

4.5023

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 24)

2θ	d (Å)	I	hkl
24.21	3.6761	3.7	(1,0,0)
24.21	3.6761	1.2	(1,1,1)
28.03	3.1836	17.7	(1,0,1)
28.03	3.1836	35.4	(1,1,0)
40.05	2.2512	100.0	(1,-1,0)
40.05	2.2512	50.0	(1,0,-1)
40.05	2.2512	50.0	(1,1,2)
40.05	2.2512	100.0	(2,1,1)
49.60	1.8381	12.0	(2,0,0)
49.60	1.8381	4.0	(2,2,2)
57.93	1.5918	16.8	(2,0,2)
57.93	1.5918	16.8	(0,2,2)
57.93	1.5918	16.8	(2,2,0)
65.57	1.4238	5.4	(2,-1,1)
65.57	1.4238	1.8	(1,-1,-2)
65.57	1.4238	3.6	(2,1,-1)
65.57	1.4238	1.8	(2,1,3)
65.57	1.4238	5.4	(3,1,2)
65.57	1.4238	3.6	(3,2,1)
72.76	1.2997	8.5	(1,-2,1)
72.76	1.2997	8.5	(2,-1,-1)
72.76	1.2997	8.5	(1,1,-2)
72.76	1.2997	33.9	(3,0,1)
72.76	1.2997	8.5	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.40926

eV/atom

Energy/atom

-10.09552

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0005

eV/atom

Volume/atom

16.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0035

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.5276

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.087%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2836

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.090

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnvwf aaadwmkv aaaelxxv aaaetgpb aaafxffy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983362

Reference Citation

The crystal structure and related material properties of Hf2FeTc were obtained from the Materials Project database (MP-ID: mp-983362, 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_Hf2FeTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50232416
_cell_length_b   4.50232412
_cell_length_c   4.50232500
_cell_angle_alpha   60.00015082
_cell_angle_beta   60.00014448
_cell_angle_gamma   60.00016438
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeTc
_chemical_formula_sum   'Hf2 Fe1 Tc1'
_cell_volume   64.53523101
_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
  Hf  Hf0  1  0.00000003  0.00000013  0.00000013  1.0
  Hf  Hf1  1  0.49999907  0.49999916  0.49999917  1.0
  Fe  Fe2  1  0.25000094  0.25000072  0.25000073  1.0
  Tc  Tc3  1  0.74999996  0.74999998  0.74999998  1.0

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