ZnWO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046287 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

ZnWO2

MP-ID

mp-1046287

Elements

Sites

Density

8.9510

g/cm³

Volume

208.70

Å³

Cell a

2.9961

Cell b

8.1593

Cell c

8.6725

α Angle

95.16

β Angle

90.61

γ Angle

98.62

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
10.24	8.6348	100.0	(0,0,1)
11.02	8.0324	77.2	(0,1,0)
14.35	6.1728	23.4	(0,1,-1)
15.75	5.6274	27.5	(0,1,1)
20.57	4.3174	16.6	(0,0,2)
23.55	3.7777	13.1	(0,2,-1)
24.29	3.6642	29.2	(0,1,2)
25.31	3.5192	1.0	(0,2,1)
28.93	3.0864	4.1	(0,2,-2)
31.07	2.8783	6.9	(0,0,3)
31.70	2.8225	4.3	(1,0,-1)
31.80	2.8137	62.9	(0,2,2)
32.05	2.7928	43.7	(0,1,-3)
32.21	2.7795	9.6	(1,-1,1)
33.47	2.6775	3.9	(0,3,0)
33.81	2.6512	18.5	(1,1,0)
34.05	2.6333	17.7	(0,1,3)
34.13	2.6270	55.2	(0,3,-1)
34.81	2.5773	34.0	(1,-2,0)
34.88	2.5726	33.3	(1,1,-1)
35.95	2.4980	12.0	(1,1,1)
35.98	2.4958	14.2	(1,-2,1)
36.37	2.4704	23.6	(1,0,-2)
36.69	2.4492	2.6	(0,2,-3)

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Energy Properties

Formation Energy/atom

-1.06758

eV/atom

Energy/atom

-7.09602

eV/atom

Energy above Hull

0.5916

eV/atom

Uncorrected Energy

-5.6430

eV/atom

Volume/atom

13.04

Å³

c/a Ratio

2.8945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9803

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028650

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

2.7167

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7601

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.578

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 (3)

aaachnuq aaadunbu aaadxvfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046287

Reference Citation

The crystal structure and related material properties of ZnWO2 were obtained from the Materials Project database (MP-ID: mp-1046287, 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…

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Raw CIF Data

# generated using pymatgen
data_ZnWO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99614100
_cell_length_b   8.15927367
_cell_length_c   8.67246188
_cell_angle_alpha   95.15509956
_cell_angle_beta   90.60766314
_cell_angle_gamma   98.62409941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnWO2
_chemical_formula_sum   'Zn4 W4 O8'
_cell_volume   208.70250612
_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
  Zn  Zn0  1  0.78534900  0.93411300  0.29083100  1.0
  Zn  Zn1  1  0.21465100  0.06588700  0.70916900  1.0
  Zn  Zn2  1  0.32627800  0.13120300  0.04717200  1.0
  Zn  Zn3  1  0.67372200  0.86879700  0.95282800  1.0
  W  W4  1  0.56388000  0.68088600  0.58270300  1.0
  W  W5  1  0.03011000  0.56872000  0.26701700  1.0
  W  W6  1  0.96989000  0.43128000  0.73298300  1.0
  W  W7  1  0.43612000  0.31911400  0.41729700  1.0
  O  O8  1  0.90291300  0.22313000  0.56485700  1.0
  O  O9  1  0.54633700  0.61013600  0.81280400  1.0
  O  O10  1  0.45366300  0.38986400  0.18719600  1.0
  O  O11  1  0.09708700  0.77687000  0.43514300  1.0
  O  O12  1  0.65190300  0.91260000  0.71258500  1.0
  O  O13  1  0.59082800  0.71488600  0.16613100  1.0
  O  O14  1  0.34809700  0.08740000  0.28741500  1.0
  O  O15  1  0.40917200  0.28511400  0.83386900  1.0

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