MgCu3(WO3)4

High-Entropy Materials HEA

MP-ID: mp-1043299 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgCu3(WO3)4

MP-ID

mp-1043299

Elements

Sites

Density

8.2567

g/cm³

Volume

229.73

Å³

Cell a

6.6554

Cell b

6.6687

Cell c

6.6861

α Angle

109.16

β Angle

109.47

γ Angle

109.32

Space Group

P-1

Point Group

-1

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
16.19	5.4760	1.1	(0,1,0)
16.25	5.4545	1.0	(1,0,0)
16.27	5.4467	1.2	(1,0,-1)
16.29	5.4415	1.1	(0,1,-1)
16.31	5.4343	1.3	(1,-1,0)
22.98	3.8698	80.2	(1,-1,-1)
23.08	3.8536	80.0	(1,1,-1)
23.10	3.8511	80.1	(1,-1,1)
28.38	3.1451	1.0	(1,1,-2)
32.65	2.7425	100.0	(0,0,2)
32.71	2.7380	99.8	(0,2,0)
32.84	2.7273	98.6	(2,0,0)
32.89	2.7233	97.8	(2,0,-2)
32.92	2.7208	97.8	(0,2,-2)
32.97	2.7171	97.0	(2,-2,0)
36.80	2.4422	1.1	(1,2,-1)
36.84	2.4395	1.1	(2,-2,-1)
36.88	2.4375	1.0	(2,-1,1)
40.26	2.2402	10.9	(1,1,1)
40.48	2.2286	11.5	(1,1,-3)
40.59	2.2228	10.4	(1,-3,1)
40.67	2.2185	11.1	(3,-1,-1)
46.96	1.9349	47.2	(2,-2,-2)
47.17	1.9268	47.1	(2,2,-2)

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Energy Properties

Formation Energy/atom

-1.69575

eV/atom

Energy/atom

-7.95256

eV/atom

Energy above Hull

0.2548

eV/atom

Uncorrected Energy

-6.6528

eV/atom

Volume/atom

11.49

Å³

c/a Ratio

1.0046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

4.2841

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.287%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7138

smaller = more stable mixing

VEC

5.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjjt aaadwzmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043299

Reference Citation

The crystal structure and related material properties of MgCu3(WO3)4 were obtained from the Materials Project database (MP-ID: mp-1043299, 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_MgCu3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65543500
_cell_length_b   6.66867774
_cell_length_c   6.68610782
_cell_angle_alpha   109.15935577
_cell_angle_beta   109.47475993
_cell_angle_gamma   109.31625059
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu3(WO3)4
_chemical_formula_sum   'Mg1 Cu3 W4 O12'
_cell_volume   229.73318287
_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  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  W  W4  1  0.50000000  0.00000000  0.00000000  1.0
  W  W5  1  0.00000000  0.50000000  0.00000000  1.0
  W  W6  1  0.00000000  0.00000000  0.50000000  1.0
  W  W7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.29451000  0.46818700  0.16190800  1.0
  O  O9  1  0.70549000  0.53181300  0.83809200  1.0
  O  O10  1  0.70330500  0.89150300  0.17567700  1.0
  O  O11  1  0.88245300  0.18597900  0.71640200  1.0
  O  O12  1  0.82744500  0.70524200  0.52912300  1.0
  O  O13  1  0.17820500  0.70168300  0.87763000  1.0
  O  O14  1  0.47047700  0.17439600  0.29321200  1.0
  O  O15  1  0.17255500  0.29475800  0.47087700  1.0
  O  O16  1  0.29669500  0.10849700  0.82432300  1.0
  O  O17  1  0.11754700  0.81402100  0.28359800  1.0
  O  O18  1  0.82179500  0.29831700  0.12237000  1.0
  O  O19  1  0.52952300  0.82560400  0.70678800  1.0

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