HfMg6Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022127 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6Fe

MP-ID

mp-1022127

Elements

Sites

Density

3.8340

g/cm³

Volume

329.31

Å³

Cell a

4.9791

Cell b

5.8988

Cell c

11.2120

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
15.81	5.6060	75.1	(0,0,2)
16.98	5.2204	43.3	(0,1,1)
17.81	4.9791	52.8	(1,0,0)
23.90	3.7228	48.3	(1,0,2)
24.71	3.6031	41.3	(1,1,1)
28.27	3.1570	13.6	(0,1,3)
30.30	2.9494	14.7	(0,2,0)
31.93	2.8030	18.2	(0,0,4)
33.61	2.6663	20.2	(1,1,3)
34.36	2.6102	45.4	(0,2,2)
35.37	2.5376	19.5	(1,2,0)
36.08	2.4896	41.9	(2,0,0)
36.80	2.4426	70.1	(1,0,4)
38.96	2.3118	100.0	(1,2,2)
39.61	2.2753	15.5	(2,0,2)
40.13	2.2471	10.7	(2,1,1)
43.16	2.0961	6.5	(0,1,5)
44.60	2.0318	9.0	(0,2,4)
46.45	1.9549	7.4	(2,1,3)
46.91	1.9367	3.8	(0,3,1)
47.04	1.9319	6.5	(1,1,5)
47.81	1.9024	8.4	(2,2,0)
48.38	1.8812	17.6	(1,2,4)
48.73	1.8687	3.2	(0,0,6)

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Energy Properties

Formation Energy/atom

0.23805

eV/atom

Energy/atom

-3.28821

eV/atom

Energy above Hull

0.3041

eV/atom

Uncorrected Energy

-3.2882

eV/atom

Volume/atom

20.58

Å³

c/a Ratio

2.2518

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5060

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010650

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)

aaacgehx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022127

Reference Citation

The crystal structure and related material properties of HfMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022127, 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_HfMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97914500
_cell_length_b   5.89883400
_cell_length_c   11.21200600
_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   329.30950797
_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  0.17696000  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.67696000  1.0
  Mg  Mg2  1  0.50000000  0.25162700  0.42541700  1.0
  Mg  Mg3  1  0.50000000  0.74837300  0.42541700  1.0
  Mg  Mg4  1  0.00000000  0.75453400  0.08358600  1.0
  Mg  Mg5  1  0.00000000  0.24546600  0.08358600  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.31146100  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.32955200  1.0
  Mg  Mg8  1  0.50000000  0.75162700  0.92541700  1.0
  Mg  Mg9  1  0.50000000  0.24837300  0.92541700  1.0
  Mg  Mg10  1  0.00000000  0.25453400  0.58358600  1.0
  Mg  Mg11  1  0.00000000  0.74546600  0.58358600  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.81146100  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.82955200  1.0
  Fe  Fe14  1  0.50000000  0.00000000  0.16401600  1.0
  Fe  Fe15  1  0.50000000  0.50000000  0.66401600  1.0

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