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-0.257 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. |
Density6.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.886 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.000 | 215.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.000 | 242.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.001 | 350.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.001 | 242.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.001 | 107.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.002 | 242.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.003 | 350.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.005 | 215.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.005 | 350.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.006 | 134.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.007 | 242.5 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.007 | 260.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.007 | 134.7 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.008 | 215.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.008 | 215.5 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.010 | 215.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.011 | 242.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.011 | 67.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.014 | 242.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.014 | 323.3 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.014 | 200.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.014 | 107.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.015 | 242.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.015 | 134.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.015 | 215.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.016 | 350.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.017 | 306.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.018 | 26.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.019 | 350.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.019 | 107.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.020 | 215.5 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.021 | 296.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.022 | 350.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.024 | 296.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.025 | 350.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.025 | 134.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.026 | 350.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.026 | 53.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.028 | 242.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.029 | 215.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.030 | 188.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.031 | 67.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.032 | 323.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.033 | 306.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.033 | 215.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.034 | 134.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.034 | 272.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.036 | 134.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.036 | 215.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.037 | 183.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 5 | 4 | 0 | 0 | 0 |
5 | 8 | 4 | 0 | 0 | 0 |
4 | 4 | 81 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
202.6 | -119.5 | -4 | 0 | 0 | 0 |
-119.5 | 202.6 | -4 | 0 | 0 | 0 |
-4 | -4 | 12.8 | 0 | 0 | 0 |
0 | 0 | 0 | 1409 | 0 | 0 |
0 | 0 | 0 | 0 | 1409 | 0 |
0 | 0 | 0 | 0 | 0 | 202 |
Shear Modulus GV7 GPa |
Bulk Modulus KV13 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy21.85 |
Poisson's Ratio0.32 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.86 | -0.00 | -0.00 |
-0.00 | 4.86 | 0.00 |
-0.00 | 0.00 | 13.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
51.38 | -0.00 | -0.00 |
-0.00 | 51.38 | 0.00 |
-0.00 | 0.00 | 18.60 |
Polycrystalline dielectric constant
εpoly∞
7.88
|
Polycrystalline dielectric constant
εpoly
40.45
|
Refractive Index n2.81 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg I |
Final Energy/Atom-1.1709 eV |
Corrected Energy-4.6836 eV
-4.6836 eV = -4.6836 eV (uncorrected energy)
|
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)