material

SnO2

ID:

mp-856

DOI:

10.17188/1272823


Tags: Tin oxide Tin(IV) oxide - at 615 K Tin(IV) oxide - nanocrystalline Tin dioxide - rutile-type Tin(IV) oxide - at 470 K Tin dioxide - rutile-type, NP stable Tin(IV) oxide - rutile-type, NP Tin dioxide Tin(IV) oxide Cassiterite Tin(IV) oxide - at 930 K Tin(IV) oxide - CaCl2-type, HP

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.125 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.61 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.652 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdS (mp-672) <1 1 0> <1 1 0> 0.004 199.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.008 288.1
Cu (mp-30) <1 0 0> <1 0 0> 0.014 78.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.015 156.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.022 243.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.031 177.3
C (mp-66) <1 1 0> <1 1 0> 0.034 199.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.038 116.8
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.040 56.2
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.041 266.4
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.042 140.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.059 210.2
CdS (mp-672) <1 0 1> <1 0 1> 0.064 196.9
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.067 140.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.070 203.7
CdS (mp-672) <1 1 1> <1 0 0> 0.070 156.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.075 56.2
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.088 354.6
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.088 365.6
Ge (mp-32) <1 1 0> <1 0 1> 0.098 140.6
GaAs (mp-2534) <1 1 0> <1 0 1> 0.106 140.6
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.114 354.6
LiF (mp-1138) <1 1 0> <1 0 1> 0.116 140.6
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.116 140.6
Te2W (mp-22693) <1 0 0> <1 0 1> 0.117 196.9
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.119 196.9
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.120 354.6
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.125 140.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.147 62.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.148 56.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.151 156.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.154 141.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.157 156.7
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.162 266.0
BN (mp-984) <1 0 0> <1 0 0> 0.167 78.4
Ag (mp-124) <1 1 1> <1 0 0> 0.173 297.8
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.178 243.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.178 350.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.180 141.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.181 156.7
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.183 140.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.183 280.2
Ge (mp-32) <1 0 0> <1 0 1> 0.194 168.7
Ag (mp-124) <1 1 0> <1 0 1> 0.197 168.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.203 141.1
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.204 140.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.233 257.6
GaP (mp-2490) <1 1 1> <1 1 0> 0.233 266.0
Al (mp-134) <1 0 0> <1 0 1> 0.245 196.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.245 243.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
376 127 127 0 0 0
127 215 136 0 0 0
127 136 215 0 0 0
0 0 0 178 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.3 -1.3 0 0 0
-1.3 8.3 -4.5 0 0 0
-1.3 -4.5 8.3 0 0 0
0 0 0 5.6 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
97 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: O Sn_d
Final Energy/Atom
-6.2835 eV
Corrected Energy
-40.5100 eV
-40.5100 eV = -37.7009 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39173
  • 39174
  • 39175
  • 92552
  • 157449
  • 39178
  • 160667
  • 181276
  • 181277
  • 647469
  • 157448
  • 39177
  • 39176
  • 56672
  • 169032
  • 169033
  • 9163
  • 154960
  • 56671
  • 84576
  • 56673
  • 56674
  • 90611
  • 181109
  • 56001
  • 16635
  • 91517

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)