MgWO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047060 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgWO2

MP-ID

mp-1047060

Elements

Sites

Density

7.6966

g/cm³

Volume

207.24

Å³

Cell a

8.2475

Cell b

8.2475

Cell c

10.6524

α Angle

50.56

β Angle

50.56

γ Angle

22.04

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.90	8.1203	28.4	(0,0,1)
11.05	8.0084	32.5	(1,1,1)
14.35	6.1711	54.9	(1,1,0)
16.65	5.3257	79.7	(1,1,2)
21.89	4.0602	1.0	(0,0,2)
23.07	3.8560	36.7	(1,1,-1)
23.29	3.8198	18.9	(2,2,1)
26.02	3.4249	21.1	(1,1,3)
26.22	3.3994	36.5	(2,2,3)
28.94	3.0856	45.1	(2,2,0)
32.94	2.7190	55.7	(1,0,-1)
33.05	2.7105	100.0	(2,1,1)
33.10	2.7068	55.9	(0,0,3)
33.36	2.6862	2.8	(1,1,-2)
33.57	2.6695	53.1	(3,3,3)
33.66	2.6629	11.3	(2,2,4)
33.78	2.6537	9.1	(3,3,2)
33.78	2.6536	56.0	(1,0,2)
33.88	2.6457	41.2	(2,1,2)
37.52	2.3973	1.0	(3,3,1)
38.18	2.3574	5.5	(2,1,3)
39.66	2.2723	4.2	(1,0,-2)
39.94	2.2574	2.0	(3,2,2)
41.75	2.1637	27.3	(2,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.41193

eV/atom

Energy/atom

-7.53306

eV/atom

Energy above Hull

0.8820

eV/atom

Uncorrected Energy

-6.0801

eV/atom

Volume/atom

12.95

Å³

c/a Ratio

1.2916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0054

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

7.0231

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8842

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.455

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaachoyi aaadxreb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047060

Reference Citation

The crystal structure and related material properties of MgWO2 were obtained from the Materials Project database (MP-ID: mp-1047060, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgWO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24748332
_cell_length_b   8.24748332
_cell_length_c   10.65242960
_cell_angle_alpha   50.55786616
_cell_angle_beta   50.55786616
_cell_angle_gamma   22.03680192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgWO2
_chemical_formula_sum   'Mg4 W4 O8'
_cell_volume   207.24299458
_cell_formula_units_Z   4
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  0.66664100  0.66664100  0.84631200  1.0
  Mg  Mg1  1  0.33335900  0.33335900  0.15368800  1.0
  Mg  Mg2  1  0.98961500  0.98961500  0.15065400  1.0
  Mg  Mg3  1  0.01038500  0.01038500  0.84934600  1.0
  W  W4  1  0.35163600  0.35163600  0.82300100  1.0
  W  W5  1  0.84139300  0.84139300  0.49484600  1.0
  W  W6  1  0.15860700  0.15860700  0.50515400  1.0
  W  W7  1  0.64836400  0.64836400  0.17699900  1.0
  O  O8  1  0.16581600  0.16581600  0.29418100  1.0
  O  O9  1  0.52541500  0.52541500  0.69654700  1.0
  O  O10  1  0.47458500  0.47458500  0.30345300  1.0
  O  O11  1  0.83418400  0.83418400  0.70581900  1.0
  O  O12  1  0.83496200  0.83496200  0.99245600  1.0
  O  O13  1  0.18871900  0.18871900  0.68618900  1.0
  O  O14  1  0.16503800  0.16503800  0.00754400  1.0
  O  O15  1  0.81128100  0.81128100  0.31381100  1.0

Get direct link