Mg6FeNi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022578 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6FeNi

MP-ID

mp-1022578

Elements

Sites

Density

3.0729

g/cm³

Volume

281.40

Å³

Cell a

4.6141

Cell b

6.0444

Cell c

10.0898

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
17.58	5.0449	24.1	(0,0,2)
19.24	4.6141	15.0	(1,0,0)
26.17	3.4048	10.6	(1,0,2)
29.56	3.0222	5.2	(0,2,0)
34.60	2.5926	30.4	(0,2,2)
35.51	2.5282	6.3	(1,2,0)
35.59	2.5224	13.2	(0,0,4)
39.04	2.3070	35.1	(2,0,0)
39.89	2.2602	100.0	(1,2,2)
40.77	2.2133	47.4	(1,0,4)
43.12	2.0981	4.6	(2,0,2)
46.92	1.9366	1.6	(0,2,4)
49.72	1.8338	2.3	(2,2,0)
51.15	1.7857	6.7	(1,2,4)
53.14	1.7235	16.7	(2,2,2)
53.85	1.7024	7.5	(2,0,4)
58.41	1.5800	1.8	(1,0,6)
61.35	1.5111	8.6	(0,4,0)
62.63	1.4833	1.2	(2,2,4)
63.29	1.4695	14.9	(0,2,6)
64.36	1.4476	1.2	(0,4,2)
66.82	1.4002	2.0	(1,2,6)
67.86	1.3812	1.2	(1,4,2)
71.30	1.3228	16.0	(3,2,2)

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Energy Properties

Formation Energy/atom

0.19085

eV/atom

Energy/atom

-2.81327

eV/atom

Energy above Hull

0.2482

eV/atom

Uncorrected Energy

-2.8133

eV/atom

Volume/atom

17.59

Å³

c/a Ratio

2.1867

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0711

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018020

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

1.1330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.026%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2433

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgfac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022578

Reference Citation

The crystal structure and related material properties of Mg6FeNi were obtained from the Materials Project database (MP-ID: mp-1022578, 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_Mg6FeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61408500
_cell_length_b   6.04442100
_cell_length_c   10.08974700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeNi
_chemical_formula_sum   'Mg12 Fe2 Ni2'
_cell_volume   281.39771917
_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
  Mg  Mg0  1  0.00000000  0.24887300  0.58410000  1.0
  Mg  Mg1  1  0.00000000  0.75112700  0.58410000  1.0
  Mg  Mg2  1  0.50000000  0.25313000  0.40820800  1.0
  Mg  Mg3  1  0.50000000  0.74687000  0.40820800  1.0
  Mg  Mg4  1  0.50000000  0.00000000  0.67596200  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17569500  1.0
  Mg  Mg6  1  0.00000000  0.74887300  0.08410000  1.0
  Mg  Mg7  1  0.00000000  0.25112700  0.08410000  1.0
  Mg  Mg8  1  0.50000000  0.75313000  0.90820800  1.0
  Mg  Mg9  1  0.50000000  0.24687000  0.90820800  1.0
  Mg  Mg10  1  0.50000000  0.50000000  0.17596200  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67569500  1.0
  Fe  Fe12  1  0.00000000  0.00000000  0.83158200  1.0
  Fe  Fe13  1  0.00000000  0.50000000  0.33158200  1.0
  Ni  Ni14  1  0.00000000  0.00000000  0.33214800  1.0
  Ni  Ni15  1  0.00000000  0.50000000  0.83214800  1.0

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