Mg6CuW

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022098 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CuW

MP-ID

mp-1022098

Elements

Sites

Density

4.3290

g/cm³

Volume

301.66

Å³

Cell a

4.7932

Cell b

5.9965

Cell c

10.4954

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
16.90	5.2477	37.0	(0,0,2)
17.03	5.2066	100.0	(0,1,1)
18.51	4.7932	13.9	(1,0,0)
25.16	3.5391	28.3	(1,0,2)
25.26	3.5264	33.2	(1,1,1)
29.56	3.0218	10.6	(0,1,3)
29.80	2.9982	14.4	(0,2,0)
34.17	2.6239	8.8	(0,0,4)
34.45	2.6033	29.1	(0,2,2)
35.11	2.5562	34.9	(1,1,3)
35.31	2.5419	5.7	(1,2,0)
37.53	2.3966	32.0	(2,0,0)
39.14	2.3016	47.6	(1,0,4)
39.39	2.2877	78.9	(1,2,2)
41.42	2.1800	8.0	(2,0,2)
41.48	2.1770	21.9	(2,1,1)
45.80	1.9812	4.0	(0,1,5)
45.96	1.9745	2.3	(0,2,4)
46.24	1.9635	6.8	(0,3,1)
48.48	1.8777	5.7	(2,1,3)
48.64	1.8720	7.5	(2,2,0)
49.80	1.8310	13.0	(1,1,5)
49.96	1.8257	15.4	(1,2,4)
50.21	1.8170	7.3	(1,3,1)

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Energy Properties

Formation Energy/atom

0.31478

eV/atom

Energy/atom

-10.58902

eV/atom

Energy above Hull

0.3476

eV/atom

Uncorrected Energy

-3.0293

eV/atom

Volume/atom

18.85

Å³

c/a Ratio

2.1897

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.7767

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3732

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.557

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgegw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022098

Reference Citation

The crystal structure and related material properties of Mg6CuW were obtained from the Materials Project database (MP-ID: mp-1022098, 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_Mg6CuW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79316400
_cell_length_b   5.99648500
_cell_length_c   10.49541300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuW
_chemical_formula_sum   'Mg12 Cu2 W2'
_cell_volume   301.66058812
_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  0.26390600  0.09037800  1.0
  Mg  Mg1  1  0.00000000  0.73609400  0.09037800  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33313800  1.0
  Mg  Mg3  1  0.50000000  0.74087600  0.41608400  1.0
  Mg  Mg4  1  0.50000000  0.25912400  0.41608400  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16642000  1.0
  Mg  Mg6  1  0.00000000  0.76390600  0.59037800  1.0
  Mg  Mg7  1  0.00000000  0.23609400  0.59037800  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83313800  1.0
  Mg  Mg9  1  0.50000000  0.24087600  0.91608400  1.0
  Mg  Mg10  1  0.50000000  0.75912400  0.91608400  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66642000  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.31482100  1.0
  Cu  Cu13  1  0.00000000  0.00000000  0.81482100  1.0
  W  W14  1  0.50000000  0.50000000  0.17269700  1.0
  W  W15  1  0.50000000  0.00000000  0.67269700  1.0

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