ZnSnO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045943 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

ZnSnO2

MP-ID

mp-1045943

Elements

Sites

Density

5.2609

g/cm³

Volume

272.86

Å³

Cell a

3.1552

Cell b

8.6013

Cell c

10.8890

α Angle

108.82

β Angle

95.75

γ Angle

98.81

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
8.69	10.1744	100.0	(0,0,1)
11.08	7.9821	10.2	(0,1,0)
11.50	7.6941	70.6	(0,1,-1)
16.30	5.4378	69.8	(0,1,1)
20.93	4.2442	20.9	(0,2,-1)
22.27	3.9910	3.1	(0,2,0)
23.12	3.8470	14.8	(0,2,-2)
23.75	3.7460	3.5	(0,1,2)
24.74	3.5980	37.5	(0,1,-3)
26.28	3.3915	89.0	(0,0,3)
26.65	3.3451	10.3	(0,2,1)
28.07	3.1791	16.1	(0,2,-3)
28.93	3.0859	3.2	(1,0,-1)
28.96	3.0828	5.3	(1,-1,0)
29.01	3.0778	1.4	(1,0,0)
30.53	2.9282	9.5	(1,-1,1)
31.47	2.8423	15.5	(1,0,-2)
31.69	2.8235	10.2	(1,0,1)
31.70	2.8225	14.4	(0,3,-1)
32.02	2.7948	31.7	(0,1,3)
32.06	2.7920	66.0	(1,1,-1)
32.16	2.7829	5.8	(0,3,-2)
32.94	2.7189	7.0	(0,2,2)
33.07	2.7090	82.5	(1,-2,0)

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Energy Properties

Formation Energy/atom

-1.48308

eV/atom

Energy/atom

-5.27439

eV/atom

Energy above Hull

0.2272

eV/atom

Uncorrected Energy

-4.9309

eV/atom

Volume/atom

17.05

Å³

c/a Ratio

3.4511

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

5.6507

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8248

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnhi aaadagww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045943

Reference Citation

The crystal structure and related material properties of ZnSnO2 were obtained from the Materials Project database (MP-ID: mp-1045943, 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_ZnSnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15521500
_cell_length_b   8.60131788
_cell_length_c   10.88897944
_cell_angle_alpha   108.81686226
_cell_angle_beta   95.74677543
_cell_angle_gamma   98.81489837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSnO2
_chemical_formula_sum   'Zn4 Sn4 O8'
_cell_volume   272.86183954
_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  0.45776300  0.20315300  0.81172800  1.0
  Zn  Zn1  1  0.58953400  0.82663500  0.20296200  1.0
  Zn  Zn2  1  0.15118700  0.11513800  0.12591300  1.0
  Zn  Zn3  1  0.87312300  0.91502000  0.89068800  1.0
  Sn  Sn4  1  0.21708500  0.55959700  0.88438100  1.0
  Sn  Sn5  1  0.34660000  0.16206200  0.45316100  1.0
  Sn  Sn6  1  0.71581100  0.86728700  0.56220500  1.0
  Sn  Sn7  1  0.80360400  0.47075600  0.13351100  1.0
  O  O8  1  0.40525900  0.61389500  0.24200900  1.0
  O  O9  1  0.28980100  0.76236200  0.83138700  1.0
  O  O10  1  0.73380900  0.26771700  0.18616700  1.0
  O  O11  1  0.61749000  0.41727400  0.77545600  1.0
  O  O12  1  0.80934800  0.65658800  0.03202700  1.0
  O  O13  1  0.87800500  0.05418500  0.76464100  1.0
  O  O14  1  0.20684700  0.37465000  0.98553300  1.0
  O  O15  1  0.17108300  0.97570400  0.25134600  1.0

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