material

SnO2

ID:

mp-755071

DOI:

10.17188/1289755


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
Non-magnetic
Formation Energy / Atom
-2.068 eV

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

Energy Above Hull / Atom
0.057 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
5.87 g/cm3

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

Decomposes To
SnO2
Band Gap
1.296 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.002 32.9
SiC (mp-7631) <1 0 1> <1 1 0> 0.011 237.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.014 32.9
C (mp-48) <1 0 1> <1 0 1> 0.018 180.5
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.018 178.3
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.019 178.3
C (mp-48) <0 0 1> <1 1 1> 0.020 185.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.027 336.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.028 82.3
CdS (mp-672) <1 0 1> <1 0 0> 0.028 294.1
WS2 (mp-224) <1 1 0> <1 0 1> 0.032 315.9
Cu (mp-30) <1 0 0> <0 0 1> 0.034 65.8
AlN (mp-661) <1 0 1> <0 0 1> 0.037 197.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.042 230.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.043 118.8
WS2 (mp-224) <1 1 1> <1 0 1> 0.047 315.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.054 294.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.055 230.5
Ge (mp-32) <1 0 0> <0 0 1> 0.056 32.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.058 148.1
Al (mp-134) <1 0 0> <0 0 1> 0.059 16.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.061 315.9
WS2 (mp-224) <0 0 1> <1 0 1> 0.062 315.9
Si (mp-149) <1 0 0> <0 0 1> 0.064 148.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.065 308.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.072 131.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.080 214.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.083 230.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.086 312.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.092 345.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.099 312.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.110 126.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.117 279.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.119 230.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.119 210.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.122 312.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.123 16.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.123 16.5
Mg (mp-153) <1 0 1> <0 0 1> 0.123 378.6
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.124 315.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.127 252.1
LaF3 (mp-905) <1 0 1> <0 0 1> 0.132 279.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.141 65.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.144 164.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.145 126.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.146 214.0
Ni (mp-23) <1 1 1> <0 0 1> 0.147 345.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.159 294.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.172 230.5
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.186 296.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
267 63 104 0 0 0
63 267 104 0 0 0
104 104 191 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
4.8 -0.1 -2.5 0 0 0
-0.1 4.8 -2.5 0 0 0
-2.5 -2.5 8 0 0 0
0 0 0 25.4 0 0
0 0 0 0 25.4 0
0 0 0 0 0 27.7
Shear Modulus GV
53 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sn_d O
Final Energy/Atom
-6.2265 eV
Corrected Energy
-40.1683 eV
-40.1683 eV = -37.3592 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)