Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.932 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 eVThe 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. |
Density9.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPtO2 |
Band Gap1.542 eVIn 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. |
Hermann MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.000 | 268.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.000 | 298.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.001 | 238.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.001 | 179.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.001 | 112.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.002 | 103.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.002 | 217.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.002 | 164.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.005 | 112.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.006 | 60.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.006 | 112.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.006 | 155.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.007 | 268.8 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.011 | 206.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.012 | 164.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.012 | 155.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.012 | 206.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.012 | 89.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.013 | 217.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.014 | 298.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.014 | 51.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 0.017 | 209.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.020 | 268.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.021 | 262.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.024 | 206.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.025 | 206.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.028 | 217.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.032 | 155.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.034 | 155.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.036 | 338.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.038 | 258.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.046 | 138.7 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.048 | 155.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.048 | 112.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.053 | 93.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.056 | 86.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.062 | 182.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.063 | 119.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.065 | 119.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.065 | 51.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.066 | 262.2 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.068 | 155.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.072 | 298.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.075 | 179.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.078 | 60.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.084 | 155.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.085 | 328.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.086 | 149.3 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.090 | 89.6 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.090 | 155.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
290 | 75 | 4 | 0 | 0 | 0 |
75 | 290 | 4 | 0 | 0 | 0 |
4 | 4 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 108 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -0.9 | -1.6 | 0 | 0 | 0 |
-0.9 | 3.7 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 129.5 | 0 | 0 | 0 |
0 | 0 | 0 | 355.4 | 0 | 0 |
0 | 0 | 0 | 0 | 355.4 | 0 |
0 | 0 | 0 | 0 | 0 | 9.3 |
Shear Modulus GV56 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy56.00 |
Poisson's Ratio0.22 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02615 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.02615 | 0.00000 | 0.00000 |
0.00360 | 0.00360 | -0.01397 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02615 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.70 | -0.00 | 0.00 |
-0.00 | 9.70 | 0.00 |
0.00 | 0.00 | 2.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.47 | -0.00 | -0.00 |
-0.00 | 12.47 | 0.00 |
-0.00 | 0.00 | 2.90 |
Polycrystalline dielectric constant
εpoly∞
7.41
|
Polycrystalline dielectric constant
εpoly
9.28
|
Refractive Index n2.72 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiMn2O6 (mp-775831) | 0.3155 | 0.085 | 3 |
Mn3VO8 (mp-771844) | 0.3201 | 0.133 | 3 |
CrSbO4 (mp-771809) | 0.2250 | 0.120 | 3 |
TiMn3O8 (mp-771787) | 0.3204 | 0.075 | 3 |
Mn3SbO8 (mp-776354) | 0.2950 | 0.100 | 3 |
Ti2Mn3Cr3O16 (mp-771540) | 0.6089 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5906 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.6037 | 0.082 | 4 |
Mn3V2Cr3O16 (mp-773144) | 0.6149 | 0.084 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.6080 | 0.082 | 4 |
SbO2 (mvc-4245) | 0.1443 | 0.409 | 2 |
PtO2 (mp-617) | 0.1096 | 0.005 | 2 |
WO2 (mvc-11458) | 0.1087 | 0.206 | 2 |
MoO2 (mp-25578) | 0.1366 | 0.238 | 2 |
WO2 (mp-25648) | 0.0754 | 0.206 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt O |
Final Energy/Atom-5.7863 eV |
Corrected Energy-37.5271 eV
-37.5271 eV = -34.7180 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)