Mg2CuWO6

高熵材料 HEA

MP-ID: mp-1047481 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2CuWO6

MP-ID

mp-1047481

Elements

Sites

Density

5.6400

g/cm³

Volume

115.41

Å³

Cell a

5.1258

Cell b

5.2540

Cell c

5.7152

α Angle

62.93

β Angle

63.94

γ Angle

61.41

Space Group

Point Group

Crystal System

Triclinic

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
18.18	4.8806	100.0	(0,0,1)
20.25	4.3857	41.3	(0,1,0)
20.58	4.3162	38.5	(1,0,0)
20.82	4.2661	41.6	(1,1,1)
22.67	3.9229	73.9	(0,1,1)
23.32	3.8140	67.9	(1,0,1)
23.34	3.8105	73.2	(1,1,0)
31.32	2.8563	48.0	(1,0,-1)
31.37	2.8517	46.1	(0,1,-1)
31.63	2.8286	44.5	(1,1,2)
33.83	2.6494	45.9	(1,-1,0)
34.16	2.6250	44.7	(1,2,1)
35.01	2.5627	42.4	(2,1,1)
36.15	2.4851	23.7	(0,1,2)
36.70	2.4488	22.0	(1,1,-1)
36.82	2.4414	24.2	(1,0,2)
36.83	2.4403	8.0	(0,0,2)
38.44	2.3417	26.2	(1,-1,-1)
38.86	2.3176	3.5	(1,2,2)
38.90	2.3154	3.3	(1,-1,1)
39.06	2.3060	24.5	(1,2,0)
39.48	2.2824	5.1	(0,2,1)
39.60	2.2756	1.7	(2,1,0)
39.85	2.2623	28.9	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.24566

eV/atom

Energy/atom

-7.24627

eV/atom

Energy above Hull

0.0880

eV/atom

Uncorrected Energy

-6.3903

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

1.1150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

16.9733

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.815%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8876

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.386

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachpok aaadyrme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047481

Reference Citation

The crystal structure and related material properties of Mg2CuWO6 were obtained from the Materials Project database (MP-ID: mp-1047481, 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_Mg2CuWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12576500
_cell_length_b   5.25394720
_cell_length_c   5.71521531
_cell_angle_alpha   62.93498306
_cell_angle_beta   63.93605342
_cell_angle_gamma   61.41127437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuWO6
_chemical_formula_sum   'Mg2 Cu1 W1 O6'
_cell_volume   115.41167770
_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
  Mg  Mg0  1  0.70435100  0.69144900  0.88386000  1.0
  Mg  Mg1  1  0.20704500  0.20405900  0.36583700  1.0
  Cu  Cu2  1  0.46106900  0.44820100  0.64516100  1.0
  W  W3  1  0.00314200  0.00063400  0.97479600  1.0
  O  O4  1  0.93857500  0.62671300  0.14928600  1.0
  O  O5  1  0.09631900  0.39185600  0.68577600  1.0
  O  O6  1  0.27530300  0.93710700  0.14392800  1.0
  O  O7  1  0.63132200  0.26588300  0.13729500  1.0
  O  O8  1  0.38137600  0.82168200  0.68379600  1.0
  O  O9  1  0.81202800  0.08320500  0.68026500  1.0

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