HfAlFe2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-983358 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfAlFe2

MP-ID

mp-983358

Elements

Sites

Density

9.9036

g/cm³

Volume

53.18

Å³

Cell a

4.2210

Cell b

4.2210

Cell c

4.2210

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 10)

2θ	d (Å)	I	hkl
25.85	3.4464	54.5	(1,1,1)
29.94	2.9847	9.0	(1,1,0)
42.85	2.1105	100.0	(2,1,1)
50.72	1.7999	27.0	(2,2,1)
53.15	1.7232	2.8	(2,2,2)
62.21	1.4924	16.0	(2,2,0)
68.52	1.3695	11.1	(3,2,2)
70.56	1.3348	4.0	(3,2,1)
78.50	1.2185	32.2	(3,3,2)
84.30	1.1488	8.6	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.37189

eV/atom

Energy/atom

-8.03259

eV/atom

Energy above Hull

0.0103

eV/atom

Uncorrected Energy

-20.3518

eV/atom

Volume/atom

13.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9746

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018330

μB/Å³

Elastic Properties

K_VRH

172.287

GPa

G_VRH

92.953

GPa

Young's Modulus E

236.353

GPa

Poisson Ratio ν

0.271

Pugh Ratio K/G

1.853

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.013

Lame λ

110.318

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

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

0.5338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.906%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2172

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.590

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnsxa aaadtnst aaaegwdk aaaetskn aaafxbwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983358

Reference Citation

The crystal structure and related material properties of HfAlFe2 were obtained from the Materials Project database (MP-ID: mp-983358, 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…

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Raw CIF Data

# generated using pymatgen
data_HfAlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22101445
_cell_length_b   4.22101445
_cell_length_c   4.22101445
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlFe2
_chemical_formula_sum   'Hf1 Al1 Fe2'
_cell_volume   53.17843086
_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  0.00000000  -0.00000000  0.00000000  1.0
  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe3  1  0.25000000  0.25000000  0.25000000  1.0

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