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
SnO + HfO2
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn2Nb2ZnO9 (mvc-11109) 0.4224 0.128 4
Ta2CrNO5 (mp-849504) 0.3902 0.062 4
LiCo3(OF3)2 (mp-850982) 0.4030 0.086 4
LiV3(OF3)2 (mp-868491) 0.3665 0.046 4
LiFe3(OF3)2 (mp-779990) 0.4060 0.016 4
IrCl2 (mp-862845) 0.3687 0.476 2
CrO2 (mp-19177) 0.3620 0.000 2
VO2 (mp-19094) 0.3476 0.000 2
MnO2 (mp-715581) 0.3638 0.017 2
ZrO2 (mp-775909) 0.3667 0.053 2
Ta2VO6 (mp-32404) 0.3511 0.000 3
TlSbO3 (mp-557787) 0.3506 0.000 3
TiSnO3 (mp-754246) 0.1917 0.000 3
Ni3OF5 (mp-763299) 0.3380 0.068 3
Ni3OF5 (mp-763929) 0.3463 0.068 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)