Zn(SnO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046890 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Zn(SnO2)2

MP-ID

mp-1046890

Elements

Sites

Density

6.0558

g/cm³

Volume

201.17

Å³

Cell a

6.5770

Cell b

6.5770

Cell c

6.5770

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 20)

2θ	d (Å)	I	hkl
16.51	5.3701	29.8	(1,1,1)
27.12	3.2885	13.5	(2,1,1)
31.91	2.8044	100.0	(2,2,1)
33.37	2.6850	31.2	(2,2,2)
38.72	2.3253	28.4	(2,2,0)
42.36	2.1339	7.2	(3,2,2)
47.91	1.8986	5.5	(3,3,2)
51.02	1.7900	37.5	(3,3,3)
55.92	1.6443	47.8	(4,2,2)
58.73	1.5722	7.2	(4,3,2)
63.23	1.4707	2.2	(4,3,1)
65.84	1.4184	12.7	(4,4,3)
66.70	1.4022	16.6	(4,4,2)
70.09	1.3425	6.3	(4,4,4)
72.58	1.3024	4.2	(5,3,3)
76.67	1.2429	2.5	(5,4,3)
79.08	1.2109	22.6	(5,4,4)
83.07	1.1627	7.5	(4,4,0)
85.44	1.1363	1.1	(5,5,3)
89.38	1.0962	1.3	(6,3,3)

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Energy Properties

Formation Energy/atom

-1.57360

eV/atom

Energy/atom

-5.72657

eV/atom

Energy above Hull

0.3078

eV/atom

Uncorrected Energy

-5.3340

eV/atom

Volume/atom

14.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0220

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

6.6817

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.064%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7894

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.362

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachorr aaadvjko aaadxuzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046890

Reference Citation

The crystal structure and related material properties of Zn(SnO2)2 were obtained from the Materials Project database (MP-ID: mp-1046890, 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_Zn(SnO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57698543
_cell_length_b   6.57698543
_cell_length_c   6.57698543
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(SnO2)2
_chemical_formula_sum   'Zn2 Sn4 O8'
_cell_volume   201.17112389
_cell_formula_units_Z   2
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  0.75000000  0.75000000  0.75000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn2  1  0.12500000  0.12500000  0.62500000  1.0
  Sn  Sn3  1  0.62500000  0.12500000  0.12500000  1.0
  Sn  Sn4  1  0.12500000  0.12500000  0.12500000  1.0
  Sn  Sn5  1  0.12500000  0.62500000  0.12500000  1.0
  O  O6  1  0.88895300  0.37034900  0.37034900  1.0
  O  O7  1  0.37034900  0.37034900  0.88895300  1.0
  O  O8  1  0.37034900  0.37034900  0.37034900  1.0
  O  O9  1  0.36104700  0.87965100  0.87965100  1.0
  O  O10  1  0.87965100  0.36104700  0.87965100  1.0
  O  O11  1  0.87965100  0.87965100  0.36104700  1.0
  O  O12  1  0.37034900  0.88895300  0.37034900  1.0
  O  O13  1  0.87965100  0.87965100  0.87965100  1.0

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