Zn(SnO2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1042254 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zn(SnO2)2

MP-ID

mp-1042254

Elements

Sites

Density

6.1053

g/cm³

Volume

199.54

Å³

Cell a

3.2901

Cell b

7.8254

Cell c

8.1495

α Angle

80.99

β Angle

78.38

γ Angle

77.94

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
11.16	7.9253	6.0	(0,0,1)
11.65	7.5978	9.2	(0,1,0)
15.16	5.8448	18.6	(0,1,1)
17.11	5.1836	21.6	(0,1,-1)
22.44	3.9626	8.5	(0,0,2)
23.42	3.7989	2.5	(0,2,0)
24.06	3.6996	11.3	(0,1,2)
24.75	3.5975	16.1	(0,2,1)
26.59	3.3529	100.0	(0,1,-2)
27.22	3.2764	24.8	(0,2,-1)
28.17	3.1680	4.7	(1,0,0)
28.19	3.1660	4.1	(1,1,1)
28.46	3.1365	8.2	(1,0,1)
28.47	3.1354	7.9	(1,1,0)
30.59	2.9224	80.2	(0,2,2)
32.21	2.7792	22.7	(1,0,-1)
32.23	2.7773	24.2	(1,1,2)
32.56	2.7503	33.7	(1,-1,0)
32.60	2.7469	32.0	(1,2,1)
32.97	2.7166	30.2	(1,0,2)
32.97	2.7164	30.7	(1,1,-1)
33.31	2.6901	17.9	(1,-1,1)
33.34	2.6875	18.9	(1,2,0)
33.93	2.6418	22.0	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.61623

eV/atom

Energy/atom

-5.76920

eV/atom

Energy above Hull

0.2652

eV/atom

Uncorrected Energy

-5.3766

eV/atom

Volume/atom

14.25

Å³

c/a Ratio

2.4770

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (3)

aaachhvn aaaduzdw aaaeajcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042254

Reference Citation

The crystal structure and related material properties of Zn(SnO2)2 were obtained from the Materials Project database (MP-ID: mp-1042254, 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_Zn(SnO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29004500
_cell_length_b   7.82541007
_cell_length_c   8.14947189
_cell_angle_alpha   80.98895851
_cell_angle_beta   78.38374938
_cell_angle_gamma   77.93961083
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(SnO2)2
_chemical_formula_sum   'Zn2 Sn4 O8'
_cell_volume   199.53994844
_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  0.58711300  0.88301800  0.90986400  1.0
  Zn  Zn1  1  0.39666900  0.13893300  0.05696600  1.0
  Sn  Sn2  1  0.36614700  0.83100000  0.44705400  1.0
  Sn  Sn3  1  0.85707100  0.50526300  0.79155900  1.0
  Sn  Sn4  1  0.15978500  0.51656300  0.17540700  1.0
  Sn  Sn5  1  0.65019200  0.19091700  0.51987200  1.0
  O  O6  1  0.14680700  0.32549900  0.39240400  1.0
  O  O7  1  0.54770500  0.66509200  0.25175700  1.0
  O  O8  1  0.46952400  0.35681800  0.71518300  1.0
  O  O9  1  0.86950200  0.69633500  0.57455700  1.0
  O  O10  1  0.83742100  0.99386700  0.34308100  1.0
  O  O11  1  0.22584300  0.66066100  0.91266900  1.0
  O  O12  1  0.18022200  0.02795800  0.62395800  1.0
  O  O13  1  0.80055500  0.36127400  0.05422500  1.0

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