material

Al(SnO2)2

ID:

mvc-4299

DOI:

10.17188/1320937

Warnings: [?]
  1. Volume change > 20.0%

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
-2.012 eV

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

Energy Above Hull / Atom
0.378 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
5.68 g/cm3

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

Decomposes To
Al2O3 + Sn5O6 + SnO2
Band Gap
0.276 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 229.1
Cu (mp-30) <1 1 1> <0 0 1> 0.000 294.6
AlN (mp-661) <0 0 1> <0 0 1> 0.001 229.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.002 229.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.004 229.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.006 229.1
Ge (mp-32) <1 1 1> <0 0 1> 0.011 229.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.012 108.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.015 229.1
Mg (mp-153) <1 0 1> <0 0 1> 0.016 360.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.016 32.7
C (mp-48) <0 0 1> <0 0 1> 0.026 130.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.031 163.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.043 229.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.044 294.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.044 294.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 294.6
C (mp-66) <1 1 0> <1 0 0> 0.046 108.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.046 108.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.049 108.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.053 108.2
CdS (mp-672) <0 0 1> <0 0 1> 0.075 294.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.080 108.2
SiC (mp-7631) <1 1 0> <0 0 1> 0.098 163.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.099 32.7
Ni (mp-23) <1 1 0> <0 0 1> 0.101 261.8
GaSb (mp-1156) <1 1 0> <1 0 0> 0.102 108.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.105 229.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.108 32.7
SiC (mp-11714) <1 0 0> <1 1 1> 0.109 190.3
Ni (mp-23) <1 0 0> <0 0 1> 0.119 261.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.120 229.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.129 32.7
PbSe (mp-2201) <1 1 0> <1 0 0> 0.138 108.2
AlN (mp-661) <1 0 0> <0 0 1> 0.145 294.6
GaN (mp-804) <1 1 0> <0 0 1> 0.163 294.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.183 196.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.197 294.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.212 261.8
Ag (mp-124) <1 1 0> <1 0 0> 0.226 216.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.234 229.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.240 294.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.277 229.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.283 261.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.284 229.1
GaN (mp-804) <0 0 1> <0 0 1> 0.284 229.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.291 261.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.301 98.2
C (mp-66) <1 1 1> <0 0 1> 0.306 294.6
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.308 294.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
187 78 92 -6 -0 0
78 187 92 6 0 0
92 92 281 0 0 0
-6 6 0 31 0 0
-0 0 0 0 31 -6
0 0 0 0 -6 55
Compliance Tensor Sij (10-12Pa-1)
7.1 -2.2 -1.6 2 0 0
-2.2 7.1 -1.6 -2 0 0
-1.6 -1.6 4.6 0 0 0
2 -2 0 33.3 0 0
0 0 0 0 33.3 3.9
0 0 0 0 3.9 18.7
Shear Modulus GV
50 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Al Sn_d O
Final Energy/Atom
-6.1124 eV
Corrected Energy
-91.1919 eV
-91.1919 eV = -85.5735 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

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)