Mg6FeSi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022263 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6FeSi

MP-ID

mp-1022263

Elements

Sites

Density

2.6089

g/cm³

Volume

292.48

Å³

Cell a

4.6648

Cell b

6.0635

Cell c

10.3404

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
16.95	5.2306	19.9	(0,1,1)
17.15	5.1702	11.5	(0,0,2)
19.03	4.6648	3.5	(1,0,0)
25.59	3.4814	5.6	(1,1,1)
25.72	3.4635	2.5	(1,0,2)
29.46	3.0318	2.0	(0,2,0)
29.82	2.9965	3.4	(0,1,3)
34.29	2.6153	31.0	(0,2,2)
34.70	2.5851	9.7	(0,0,4)
35.31	2.5421	1.5	(1,2,0)
35.61	2.5212	3.5	(1,1,3)
38.60	2.3324	38.1	(2,0,0)
39.50	2.2812	100.0	(1,2,2)
39.87	2.2611	53.0	(1,0,4)
42.43	2.1302	3.4	(2,1,1)
42.52	2.1261	2.1	(2,0,2)
46.15	1.9671	1.2	(0,2,4)
49.52	1.8406	1.5	(2,1,3)
49.96	1.8255	2.0	(1,3,1)
50.34	1.8125	3.1	(1,2,4)
50.57	1.8049	4.0	(1,1,5)
52.48	1.7435	1.6	(0,3,3)
52.58	1.7407	17.2	(2,2,2)
52.87	1.7317	5.5	(2,0,4)

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Energy Properties

Formation Energy/atom

0.18426

eV/atom

Energy/atom

-2.77551

eV/atom

Energy above Hull

0.3033

eV/atom

Uncorrected Energy

-2.7844

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

2.2167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8462

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013150

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

0.125

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

0.8437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.187%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2410

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022263

Reference Citation

The crystal structure and related material properties of Mg6FeSi were obtained from the Materials Project database (MP-ID: mp-1022263, 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_Mg6FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66481200
_cell_length_b   6.06353400
_cell_length_c   10.34040000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeSi
_chemical_formula_sum   'Mg12 Fe2 Si2'
_cell_volume   292.48075945
_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  0.25819500  0.08880200  1.0
  Mg  Mg1  1  0.00000000  0.74180500  0.08880200  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83411500  1.0
  Mg  Mg3  1  0.50000000  0.23593000  0.90989000  1.0
  Mg  Mg4  1  0.50000000  0.76407000  0.90989000  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66672700  1.0
  Mg  Mg6  1  0.00000000  0.75819500  0.58880200  1.0
  Mg  Mg7  1  0.00000000  0.24180500  0.58880200  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33411500  1.0
  Mg  Mg9  1  0.50000000  0.73593000  0.40989000  1.0
  Mg  Mg10  1  0.50000000  0.26407000  0.40989000  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16672700  1.0
  Fe  Fe12  1  0.00000000  0.50000000  0.31731800  1.0
  Fe  Fe13  1  0.00000000  0.00000000  0.81731800  1.0
  Si  Si14  1  0.50000000  0.50000000  0.18445500  1.0
  Si  Si15  1  0.50000000  0.00000000  0.68445500  1.0

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