Basic Information
Formula
ZnSnO2
MP-ID
mp-1045943
Elements
3
Sites
16
Density
5.2609
g/cm³
Volume
272.86
ų
Cell a
3.1552
Å
Cell b
8.6013
Å
Cell c
10.8890
Å
α Angle
108.82
°
β Angle
95.75
°
γ Angle
98.81
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
3.4511
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.357
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
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
