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ZnSnO3

Elasticity Data ELA

MP-ID: mp-13334 · Space group: R3c (#161)

Basic Information

Formula
ZnSnO3
MP-ID
mp-13334
Elements
3
Sites
10
Density
6.5568
g/cm³
Volume
117.57
ų
Cell a
5.6591
Å
Cell b
5.6591
Å
Cell c
5.6591
Å
α Angle
56.43
°
β Angle
56.43
°
γ Angle
56.43
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.91 3.8826 11.5 (1,1,0)
22.91 3.8826 23.0 (1,0,1)
31.72 2.8212 100.0 (2,1,1)
33.49 2.6755 83.1 (1,0,-1)
37.95 2.3707 3.3 (2,2,2)
38.64 2.3301 6.4 (2,1,0)
40.97 2.2031 4.9 (2,0,0)
46.80 1.9413 40.6 (2,2,0)
51.50 1.7744 33.4 (3,2,1)
53.91 1.7007 6.0 (2,1,-1)
55.34 1.6601 13.8 (3,3,2)
58.77 1.5713 38.4 (3,1,0)
59.88 1.5447 28.5 (2,-1,-1)
66.26 1.4106 7.6 (4,2,2)
69.07 1.3598 10.5 (4,3,3)
70.38 1.3377 10.7 (2,0,-2)
73.12 1.2942 4.0 (4,1,1)
75.11 1.2648 3.4 (3,0,-1)
76.32 1.2478 10.4 (4,3,1)
78.98 1.2122 6.4 (4,4,2)
79.26 1.2087 4.8 (3,2,-1)
79.26 1.2087 9.6 (3,-1,2)
82.86 1.1651 2.7 (4,2,0)
82.86 1.1651 5.4 (4,0,2)
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Energy Properties

Formation Energy/atom
-1.93943
eV/atom
Energy/atom
-5.96206
eV/atom
Energy above Hull
0.0414
eV/atom
Uncorrected Energy
-5.5499
eV/atom
Volume/atom
11.76
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.081
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
164.367
GPa
GVRH
62.670
GPa
Young's Modulus E
166.810
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.623
Vickers Hardness Est.
4.284
GPa
Ductility
Brittle
Anisotropy
0.490
Lame λ
122.587
GPa

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4900
Homogeneous Poisson ν
0.3310
Debye Temperature
490.3
K
Sound Velocity
3,467.1
m/s
Homogeneity
0.3310

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13334
Reference Citation

The crystal structure and related material properties of ZnSnO3 were obtained from the Materials Project database (MP-ID: mp-13334, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZnSnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65912198
_cell_length_b   5.65912198
_cell_length_c   5.65912176
_cell_angle_alpha   56.42809504
_cell_angle_beta   56.42809504
_cell_angle_gamma   56.42809210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSnO3
_chemical_formula_sum   'Zn2 Sn2 O6'
_cell_volume   117.57007878
_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  0.71592800  0.71592800  0.71592800  1.0
  Zn  Zn1  1  0.21592800  0.21592800  0.21592800  1.0
  Sn  Sn2  1  0.99815600  0.99815600  0.99815600  1.0
  Sn  Sn3  1  0.49815600  0.49815600  0.49815600  1.0
  O  O4  1  0.78719200  0.10723100  0.39289400  1.0
  O  O5  1  0.10723100  0.39289400  0.78719200  1.0
  O  O6  1  0.39289400  0.78719200  0.10723100  1.0
  O  O7  1  0.28719200  0.89289400  0.60723100  1.0
  O  O8  1  0.60723100  0.28719200  0.89289400  1.0
  O  O9  1  0.89289400  0.60723100  0.28719200  1.0
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