HfMg6Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022136 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6Fe

MP-ID

mp-1022136

Elements

Sites

Density

3.9394

g/cm³

Volume

320.50

Å³

Cell a

4.7674

Cell b

6.0687

Cell c

11.0777

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
16.00	5.5389	47.6	(0,0,2)
16.66	5.3223	100.0	(0,1,1)
18.61	4.7674	15.3	(1,0,0)
24.64	3.6133	22.0	(1,0,2)
25.08	3.5511	32.9	(1,1,1)
28.29	3.1545	19.8	(0,1,3)
29.44	3.0343	13.1	(0,2,0)
32.33	2.7694	4.2	(0,0,4)
33.68	2.6612	41.9	(0,2,2)
34.08	2.6308	27.4	(1,1,3)
35.05	2.5598	6.6	(1,2,0)
37.56	2.3947	56.4	(1,0,4)
37.74	2.3837	30.3	(2,0,0)
38.75	2.3237	63.2	(1,2,2)
41.23	2.1896	9.1	(2,0,2)
41.51	2.1755	20.4	(2,1,1)
43.48	2.0812	3.8	(0,1,5)
44.28	2.0455	4.2	(0,2,4)
45.59	1.9900	7.2	(0,3,1)
47.68	1.9074	17.5	(1,1,5)
47.83	1.9018	9.6	(2,1,3)
48.42	1.8798	13.0	(1,2,4)
48.57	1.8745	6.6	(2,2,0)
49.36	1.8463	1.0	(0,0,6)

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Energy Properties

Formation Energy/atom

0.19507

eV/atom

Energy/atom

-3.33118

eV/atom

Energy above Hull

0.2612

eV/atom

Uncorrected Energy

-3.3312

eV/atom

Volume/atom

20.03

Å³

c/a Ratio

2.3236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3170

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.8530

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1725

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.066

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgejf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022136

Reference Citation

The crystal structure and related material properties of HfMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022136, 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_HfMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76740000
_cell_length_b   6.06866200
_cell_length_c   11.07770800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6Fe
_chemical_formula_sum   'Hf2 Mg12 Fe2'
_cell_volume   320.49735900
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.19355200  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.69355200  1.0
  Mg  Mg2  1  0.00000000  0.74368100  0.07990300  1.0
  Mg  Mg3  1  0.00000000  0.25631900  0.07990300  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32717700  1.0
  Mg  Mg5  1  0.50000000  0.25842500  0.42544000  1.0
  Mg  Mg6  1  0.50000000  0.74157500  0.42544000  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16679100  1.0
  Mg  Mg8  1  0.00000000  0.24368100  0.57990300  1.0
  Mg  Mg9  1  0.00000000  0.75631900  0.57990300  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82717700  1.0
  Mg  Mg11  1  0.50000000  0.75842500  0.92544000  1.0
  Mg  Mg12  1  0.50000000  0.24157500  0.92544000  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66679100  1.0
  Fe  Fe14  1  0.00000000  0.50000000  0.30179300  1.0
  Fe  Fe15  1  0.00000000  0.00000000  0.80179300  1.0

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