Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.854 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.666 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 MauguinP41212 [92] |
HallP 4abw 2nw |
Point Group422 |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.001 | 291.7 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.002 | 294.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.008 | 179.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.014 | 112.2 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.021 | 185.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.031 | 324.0 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.034 | 259.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.038 | 125.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.040 | 185.1 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.043 | 201.9 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.044 | 283.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.044 | 206.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.046 | 185.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.048 | 179.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.048 | 89.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.052 | 269.2 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.054 | 125.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.064 | 185.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.072 | 88.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.073 | 166.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.075 | 179.5 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 0.076 | 259.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.080 | 125.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.084 | 259.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.087 | 125.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.090 | 112.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.093 | 117.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.099 | 224.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.101 | 112.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.101 | 166.6 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.104 | 324.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.111 | 29.5 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.112 | 333.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.114 | 117.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.116 | 185.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.117 | 222.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.117 | 208.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 0.132 | 236.6 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.135 | 41.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.141 | 269.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.149 | 224.4 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.149 | 148.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.149 | 117.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.166 | 147.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.169 | 291.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.170 | 112.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.172 | 166.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.173 | 294.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.175 | 111.1 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.178 | 185.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.11462 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.11461 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.11462 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.47 | 0.00 | 0.00 |
0.00 | 4.47 | 0.00 |
0.00 | 0.00 | 5.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.85 | 0.00 | 0.00 |
0.00 | 10.85 | 0.00 |
0.00 | 0.00 | 11.82 |
Polycrystalline dielectric constant
εpoly∞
4.65
|
Polycrystalline dielectric constant
εpoly
11.17
|
Refractive Index n2.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VOF (mp-764900) | 0.1916 | 0.001 | 3 |
VOF (mp-764830) | 0.1929 | 0.002 | 3 |
VOF (mp-851019) | 0.1935 | 0.150 | 3 |
FeOF (mp-691107) | 0.1863 | 0.026 | 3 |
VOF (mp-765687) | 0.1771 | 0.002 | 3 |
LiMn3(OF3)2 (mp-767084) | 0.3456 | 0.018 | 4 |
AlV(WO4)2 (mvc-704) | 0.3403 | 0.014 | 4 |
AlRe(WO4)2 (mvc-735) | 0.3401 | 0.247 | 4 |
AlFe(WO4)2 (mvc-836) | 0.3466 | 0.069 | 4 |
TaAl(WO4)2 (mvc-640) | 0.3343 | 0.088 | 4 |
MnF2 (mp-622966) | 0.2938 | 0.009 | 2 |
WO2 (mvc-2118) | 0.3393 | 0.042 | 2 |
MgH2 (mp-23711) | 0.3279 | 0.001 | 2 |
MnF2 (mp-556585) | 0.2913 | 0.009 | 2 |
VO2 (mp-25145) | 0.3171 | 0.055 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O F |
Final Energy/Atom-7.2105 eV |
Corrected Energy-96.0627 eV
-96.0627 eV = -86.5256 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 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)