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 / Atom0.415 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.415 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. |
Density11.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg + Si |
Band Gap0.000 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 |
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 | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 327.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 182.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 254.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 234.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 111.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 214.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 257.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 167.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 343.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 214.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 171.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 242.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 214.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 335.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 214.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 93.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 149.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 130.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 257.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 298.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 317.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 300.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 279.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 128.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 167.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 55.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 327.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 182.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 343.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 140.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 149.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 214.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 300.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 130.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 93.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 205.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 214.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 234.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
52 | 55 | 24 | 0 | 0 | 0 |
55 | 52 | 24 | 0 | 0 | 0 |
24 | 24 | 52 | 0 | 0 | 0 |
0 | 0 | 0 | -9 | 0 | 0 |
0 | 0 | 0 | 0 | -9 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-154.7 | 166.3 | -5.3 | 0 | 0 | 0 |
166.3 | -154.7 | -5.3 | 0 | 0 | 0 |
-5.3 | -5.3 | 24.1 | 0 | 0 | 0 |
0 | 0 | 0 | -108.1 | 0 | 0 |
0 | 0 | 0 | 0 | -108.1 | 0 |
0 | 0 | 0 | 0 | 0 | 97.4 |
Shear Modulus GV2 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR-7 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH-3 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy-6.31 |
Poisson's Ratio0.53 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.6237 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.6514 | 0.053 | 3 |
ZnHg3 (mp-971767) | 0.0041 | 0.115 | 2 |
NpPa3 (mp-973994) | 0.0491 | 0.299 | 2 |
NbGa3 (mp-1973) | 0.0484 | 0.000 | 2 |
ZrIn3 (mp-570578) | 0.0684 | 0.000 | 2 |
NbFe3 (mp-999391) | 0.0628 | 0.127 | 2 |
Rb (mp-975519) | 0.6080 | 0.017 | 1 |
Ba (mp-1058581) | 0.5566 | 0.019 | 1 |
Cs (mp-1012110) | 0.5933 | 0.046 | 1 |
Ga (mp-140) | 0.5045 | 0.029 | 1 |
In (mp-1055994) | 0.5858 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Hg |
Final Energy/Atom-1.1687 eV |
Corrected Energy-4.6750 eV
-4.6750 eV = -4.6750 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)