Zn2SbWO6

High-Entropy Materials HEA

MP-ID: mp-1042338 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zn2SbWO6

MP-ID

mp-1042338

Elements

Sites

Density

5.3503

g/cm³

Volume

165.24

Å³

Cell a

5.1881

Cell b

5.6730

Cell c

6.1509

α Angle

81.20

β Angle

79.57

γ Angle

68.80

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
14.71	6.0217	57.7	(0,0,1)
16.84	5.2650	61.7	(0,1,0)
18.52	4.7919	4.6	(1,0,0)
20.33	4.3688	100.0	(1,1,0)
21.33	4.1657	44.9	(0,1,1)
22.08	4.0267	61.2	(1,0,1)
22.58	3.9378	11.1	(1,1,1)
23.48	3.7884	11.6	(0,1,-1)
25.28	3.5228	56.5	(1,0,-1)
27.56	3.2368	36.4	(1,1,-1)
29.19	3.0592	41.1	(1,-1,0)
29.67	3.0108	58.0	(0,0,2)
32.40	2.7628	50.6	(1,-1,1)
32.50	2.7551	40.9	(1,1,2)
32.71	2.7381	48.1	(1,2,0)
32.83	2.7284	5.9	(0,1,2)
32.90	2.7221	10.2	(1,0,2)
33.27	2.6933	21.7	(1,-1,-1)
33.46	2.6778	15.8	(1,2,1)
34.06	2.6325	1.9	(0,2,0)
35.43	2.5334	2.0	(2,1,0)
35.74	2.5123	23.8	(0,1,-2)
35.74	2.5122	35.5	(2,1,1)
35.90	2.5014	26.5	(0,2,1)

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Energy Properties

Formation Energy/atom

-1.65458

eV/atom

Energy/atom

-6.58402

eV/atom

Energy above Hull

0.2498

eV/atom

Uncorrected Energy

-5.7280

eV/atom

Volume/atom

16.52

Å³

c/a Ratio

1.1856

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0076

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.7761

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.017%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7646

smaller = more stable mixing

VEC

5.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.514

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachhyf aaadvqvf aaadxguv aaaeqaee aaafbgsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042338

Reference Citation

The crystal structure and related material properties of Zn2SbWO6 were obtained from the Materials Project database (MP-ID: mp-1042338, 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_Zn2SbWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18811300
_cell_length_b   5.67299944
_cell_length_c   6.15091872
_cell_angle_alpha   81.19721606
_cell_angle_beta   79.57230290
_cell_angle_gamma   68.80409460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SbWO6
_chemical_formula_sum   'Zn2 Sb1 W1 O6'
_cell_volume   165.24093326
_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
  Zn  Zn0  1  0.56648400  0.70396000  0.96433400  1.0
  Zn  Zn1  1  0.27882600  0.01567500  0.44587300  1.0
  Sb  Sb2  1  0.47952800  0.38197800  0.55995000  1.0
  W  W3  1  0.99551600  0.09267100  0.94689500  1.0
  O  O4  1  0.23339300  0.90970700  0.17135500  1.0
  O  O5  1  0.87912400  0.19996700  0.63753600  1.0
  O  O6  1  0.72228900  0.34537500  0.08942900  1.0
  O  O7  1  0.84155200  0.84497900  0.98392600  1.0
  O  O8  1  0.27396000  0.25918600  0.83564500  1.0
  O  O9  1  0.40285100  0.73144600  0.69027200  1.0

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