Mg6FeW

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022209 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6FeW

MP-ID

mp-1022209

Elements

Sites

Density

4.2836

g/cm³

Volume

298.89

Å³

Cell a

4.6845

Cell b

5.8500

Cell c

10.9067

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
16.25	5.4533	50.0	(0,0,2)
17.20	5.1552	100.0	(0,1,1)
18.94	4.6845	16.2	(1,0,0)
25.06	3.5534	23.0	(1,0,2)
25.70	3.4669	33.4	(1,1,1)
28.92	3.0878	18.8	(0,1,3)
30.56	2.9250	12.7	(0,2,0)
32.85	2.7267	4.7	(0,0,4)
34.80	2.5781	28.4	(1,1,3)
34.81	2.5776	39.3	(0,2,2)
36.21	2.4811	6.7	(1,2,0)
38.19	2.3565	56.0	(1,0,4)
38.43	2.3422	29.8	(2,0,0)
39.92	2.2583	61.6	(1,2,2)
41.98	2.1521	9.4	(2,0,2)
42.39	2.1325	20.8	(2,1,1)
44.32	2.0439	3.6	(0,1,5)
45.48	1.9945	4.3	(0,2,4)
47.36	1.9196	6.5	(0,3,1)
48.60	1.8733	17.3	(1,1,5)
48.80	1.8661	9.2	(2,1,3)
49.68	1.8351	13.5	(1,2,4)
49.88	1.8283	6.5	(2,2,0)
50.19	1.8178	1.2	(0,0,6)

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Energy Properties

Formation Energy/atom

0.33807

eV/atom

Energy/atom

-3.56331

eV/atom

Energy above Hull

0.3424

eV/atom

Uncorrected Energy

-3.5633

eV/atom

Volume/atom

18.68

Å³

c/a Ratio

2.3283

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0509

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010210

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

12.3783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3648

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.682

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022209

Reference Citation

The crystal structure and related material properties of Mg6FeW were obtained from the Materials Project database (MP-ID: mp-1022209, 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_Mg6FeW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68448200
_cell_length_b   5.84998200
_cell_length_c   10.90667000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeW
_chemical_formula_sum   'Mg12 Fe2 W2'
_cell_volume   298.88786122
_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  0.26204600  0.08138600  1.0
  Mg  Mg1  1  0.00000000  0.73795400  0.08138600  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32639200  1.0
  Mg  Mg3  1  0.50000000  0.74198700  0.42311000  1.0
  Mg  Mg4  1  0.50000000  0.25801300  0.42311000  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17060700  1.0
  Mg  Mg6  1  0.00000000  0.76204600  0.58138600  1.0
  Mg  Mg7  1  0.00000000  0.23795400  0.58138600  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82639200  1.0
  Mg  Mg9  1  0.50000000  0.24198700  0.92311000  1.0
  Mg  Mg10  1  0.50000000  0.75801300  0.92311000  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67060700  1.0
  Fe  Fe12  1  0.00000000  0.50000000  0.30221900  1.0
  Fe  Fe13  1  0.00000000  0.00000000  0.80221900  1.0
  W  W14  1  0.50000000  0.50000000  0.19179000  1.0
  W  W15  1  0.50000000  0.00000000  0.69179000  1.0

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