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-2.595 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.274 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 |
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 218.8 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 310.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 27.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 355.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 246.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 218.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 156.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 191.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 218.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 218.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 313.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 218.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 156.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 246.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 109.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 156.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 246.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 218.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 260.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 205.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 133.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 133.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 62.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 27.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 260.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 208.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 251.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 218.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 156.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 109.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 246.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 260.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 251.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 246.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 208.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 109.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 136.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 300.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 314.0 |
C (mp-48) | <1 1 1> | <1 0 0> | 133.2 |
Al (mp-134) | <1 1 1> | <1 1 0> | 251.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 274.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 191.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 310.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 300.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 246.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 188.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
21 | 14 | 8 | 0 | 0 | 0 |
14 | 21 | 8 | 0 | 0 | 0 |
8 | 8 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
87.8 | -54.3 | -9.6 | 0 | 0 | 0 |
-54.3 | 87.8 | -9.6 | 0 | 0 | 0 |
-9.6 | -9.6 | 42.2 | 0 | 0 | 0 |
0 | 0 | 0 | 108.7 | 0 | 0 |
0 | 0 | 0 | 0 | 108.7 | 0 |
0 | 0 | 0 | 0 | 0 | 63.1 |
Shear Modulus GV9 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy1.34 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.03489 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03489 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.03489 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.31 | 0.00 | 0.00 |
0.00 | 3.31 | 0.00 |
0.00 | 0.00 | 3.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.28 | 0.00 | 0.00 |
0.00 | 14.28 | 0.00 |
0.00 | 0.00 | 16.84 |
Polycrystalline dielectric constant
εpoly∞
3.32
|
Polycrystalline dielectric constant
εpoly
15.13
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d F |
Final Energy/Atom-4.8725 eV |
Corrected Energy-62.1660 eV
Uncorrected energy = -58.4700 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -62.1660 eV
|
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)