HfMg14Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027813 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

HfMg14Fe

MP-ID

mp-1027813

Elements

Sites

Density

2.7689

g/cm³

Volume

344.59

Å³

Cell a

6.2913

Cell b

6.2913

Cell c

10.0531

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
8.80	10.0531	18.8	(0,0,0,1)
16.27	5.4484	53.5	(1,0,-1,0)
17.64	5.0266	13.8	(0,0,0,2)
18.52	4.7901	26.2	(1,0,-1,1)
24.09	3.6945	35.4	(1,0,-1,2)
26.60	3.3510	3.2	(0,0,0,3)
28.37	3.1456	13.2	(2,-1,-1,0)
29.76	3.0021	3.4	(2,-1,-1,1)
29.76	3.0021	6.8	(1,1,-2,1)
31.34	2.8544	10.0	(1,0,-1,3)
32.88	2.7242	30.3	(2,0,-2,0)
33.61	2.6665	16.5	(2,-1,-1,2)
34.10	2.6294	4.7	(2,0,-2,1)
34.10	2.6294	2.4	(0,2,-2,1)
35.73	2.5133	24.3	(0,0,0,4)
37.55	2.3951	100.0	(2,0,-2,2)
39.28	2.2935	1.0	(2,-1,-1,3)
39.28	2.2935	2.1	(1,1,-2,3)
39.49	2.2822	11.7	(1,0,-1,4)
42.78	2.1138	1.9	(2,0,-2,3)
43.97	2.0593	6.5	(3,-1,-2,0)
44.93	2.0174	4.1	(3,-1,-2,1)
44.93	2.0174	2.1	(1,2,-3,1)
46.24	1.9635	7.1	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.19546

eV/atom

Energy/atom

-2.38290

eV/atom

Energy above Hull

0.2285

eV/atom

Uncorrected Energy

-2.3829

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

1.5980

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0567

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

2.2729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1261

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.826

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmlh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027813

Reference Citation

The crystal structure and related material properties of HfMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027813, 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_HfMg14Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29126296
_cell_length_b   6.29126246
_cell_length_c   10.05312158
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14Fe
_chemical_formula_sum   'Hf1 Mg14 Fe1'
_cell_volume   344.59359173
_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  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.16300968  0.83150434  0.12500000  1.0
  Mg  Mg2  1  0.17547979  0.83773939  0.62500000  1.0
  Mg  Mg3  1  0.66849566  0.33699032  0.12500000  1.0
  Mg  Mg4  1  0.66226061  0.32452021  0.62500000  1.0
  Mg  Mg5  1  0.66849566  0.83150434  0.12500000  1.0
  Mg  Mg6  1  0.66226061  0.83773939  0.62500000  1.0
  Mg  Mg7  1  0.32545638  0.17454362  0.36226160  1.0
  Mg  Mg8  1  0.32545638  0.17454362  0.88773840  1.0
  Mg  Mg9  1  0.32545638  0.65091377  0.36226160  1.0
  Mg  Mg10  1  0.32545638  0.65091377  0.88773840  1.0
  Mg  Mg11  1  0.84908623  0.17454362  0.36226160  1.0
  Mg  Mg12  1  0.84908623  0.17454362  0.88773840  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38241233  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86758767  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.12500000  1.0

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