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-0.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density13.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgPd + Hg |
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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 337.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 297.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 268.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 209.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 268.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 328.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 179.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 268.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 337.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 337.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 328.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 268.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 337.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 328.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 107.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 295.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 295.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 209.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 253.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 328.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 268.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 328.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 337.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 206.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 295.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 238.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 211.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 211.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 119.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 211.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 238.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 297.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 268.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 149.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 211.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 211.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 103.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 211.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 179.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 238.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 149.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 268.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 298.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 215.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 126.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
112 | 52 | 52 | 0 | 0 | 0 |
52 | 87 | 62 | 0 | 0 | 0 |
52 | 62 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | -2 | 0 |
0 | 0 | 0 | 0 | 0 | -2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.1 | -4.5 | -4.5 | 0 | 0 | 0 |
-4.5 | 24.4 | -14.6 | 0 | 0 | 0 |
-4.5 | -14.6 | 24.4 | 0 | 0 | 0 |
0 | 0 | 0 | 61.1 | 0 | 0 |
0 | 0 | 0 | 0 | -416.2 | 0 |
0 | 0 | 0 | 0 | 0 | -416.2 |
Shear Modulus GV10 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR-8 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH68 GPa |
Elastic Anisotropy-11.86 |
Poisson's Ratio0.49 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Pd |
Final Energy/Atom-1.7567 eV |
Corrected Energy-24.5944 eV
-24.5944 eV = -24.5944 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)