HfMg14Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027901 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg14Fe

MP-ID

mp-1027901

Elements

Sites

Density

2.7983

g/cm³

Volume

340.98

Å³

Cell a

6.3381

Cell b

6.0875

Cell c

10.0752

α Angle

90.00

β Angle

90.00

γ Angle

118.70

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
8.78	10.0752	100.0	(0,0,1)
15.94	5.5594	27.6	(1,0,0)
16.60	5.3396	16.0	(1,-1,0)
17.61	5.0376	20.1	(0,0,2)
18.23	4.8676	36.4	(1,0,1)
18.81	4.7180	23.6	(1,-1,1)
23.84	3.7330	16.5	(1,0,2)
24.29	3.6642	15.2	(1,-1,2)
26.54	3.3584	4.6	(0,0,3)
28.19	3.1657	4.9	(2,-1,0)
29.34	3.0438	5.7	(1,-2,0)
29.58	3.0201	10.4	(2,-1,1)
30.68	2.9137	10.1	(1,-2,1)
31.11	2.8746	9.3	(1,0,3)
31.47	2.8428	10.4	(1,-1,3)
32.20	2.7797	10.7	(2,0,0)
33.43	2.6804	7.3	(2,-1,2)
33.44	2.6796	7.3	(2,0,1)
33.57	2.6698	31.8	(2,-2,0)
34.43	2.6052	7.6	(1,-2,2)
34.76	2.5807	7.1	(2,-2,1)
34.76	2.5807	7.1	(0,2,1)
35.64	2.5188	34.7	(0,0,4)
36.93	2.4338	55.4	(2,0,2)

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Energy Properties

Formation Energy/atom

0.15104

eV/atom

Energy/atom

-2.42733

eV/atom

Energy above Hull

0.1841

eV/atom

Uncorrected Energy

-2.4273

eV/atom

Volume/atom

21.31

Å³

c/a Ratio

1.5896

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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)

aaacgmor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027901

Reference Citation

The crystal structure and related material properties of HfMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027901, 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   6.33812336
_cell_length_b   6.08751701
_cell_length_c   10.07517125
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.70044552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14Fe
_chemical_formula_sum   'Hf1 Mg14 Fe1'
_cell_volume   340.97570188
_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  0.14582456  0.82291178  0.12500000  1.0
  Mg  Mg1  1  0.16261071  0.33130486  0.62500000  1.0
  Mg  Mg2  1  0.16888291  0.83444096  0.62500000  1.0
  Mg  Mg3  1  0.64803135  0.33213452  0.12500000  1.0
  Mg  Mg4  1  0.66210878  0.32773869  0.62500000  1.0
  Mg  Mg5  1  0.64803135  0.81589583  0.12500000  1.0
  Mg  Mg6  1  0.66210878  0.83436909  0.62500000  1.0
  Mg  Mg7  1  0.33183443  0.16971527  0.36416719  1.0
  Mg  Mg8  1  0.33183443  0.16971527  0.88583281  1.0
  Mg  Mg9  1  0.33183443  0.66212016  0.36416719  1.0
  Mg  Mg10  1  0.33183443  0.66212016  0.88583281  1.0
  Mg  Mg11  1  0.86093016  0.18046558  0.35213819  1.0
  Mg  Mg12  1  0.86093016  0.18046558  0.89786181  1.0
  Mg  Mg13  1  0.84289030  0.67144565  0.37944083  1.0
  Mg  Mg14  1  0.84289030  0.67144565  0.87055917  1.0
  Fe  Fe15  1  0.16742291  0.33371095  0.12500000  1.0

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