material

HfSnO3

ID:

mp-776083

DOI:

10.17188/1304122


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
-3.012 eV

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

Energy Above Hull / Atom
0.069 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
6.59 g/cm3

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

Decomposes To
HfO2 + SnO
Band Gap
2.368 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 231.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.005 231.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.008 221.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.009 110.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.013 308.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.014 77.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.016 221.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.019 221.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.029 110.5
AlN (mp-661) <1 1 0> <1 0 0> 0.032 110.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.036 110.5
BN (mp-984) <0 0 1> <0 0 1> 0.046 102.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.049 191.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.050 334.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.051 221.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.053 154.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.054 180.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.057 191.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.059 308.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.068 180.1
AlN (mp-661) <0 0 1> <0 0 1> 0.068 25.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.068 180.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.068 221.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.069 180.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.081 77.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.091 110.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.098 77.2
Al (mp-134) <1 1 1> <0 0 1> 0.100 334.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.104 25.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.105 308.7
TiO2 (mp-390) <1 1 1> <1 0 0> 0.124 110.5
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.126 221.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.133 257.2
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.134 227.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.135 110.5
Mg (mp-153) <1 0 1> <0 0 1> 0.146 283.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.163 193.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.178 205.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.182 154.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.185 77.2
Si (mp-149) <1 0 0> <0 0 1> 0.186 205.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.191 308.7
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.192 128.6
WS2 (mp-224) <1 1 0> <1 0 1> 0.201 227.0
Ni (mp-23) <1 1 1> <0 0 1> 0.204 334.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.210 180.1
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.211 113.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.215 110.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.219 110.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.278 283.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 45 4 -0 1 0
45 147 4 0 -1 0
4 4 7 0 0 0
-0 0 0 3 0 -1
1 -1 0 0 3 -0
0 0 0 -1 -0 51
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.3 -3.4 0.2 -4.9 0
-2.3 7.7 -3.4 -0.2 4.9 0
-3.4 -3.4 158 0 0 0
0.2 -0.2 0 346.9 0 9.8
-4.9 4.9 0 0 346.9 0.3
0 0 0 9.8 0.3 19.9
Shear Modulus GV
28 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
27.64
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Sn_d O
Final Energy/Atom
-8.3447 eV
Corrected Energy
-87.6609 eV
-87.6609 eV = -83.4471 eV (uncorrected energy) - 4.2137 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)