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-0.171 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. |
Density14.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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/mmm [123] |
Hall-P 4 2 |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.000 | 123.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.004 | 94.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.009 | 123.5 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.012 | 152.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.018 | 38.0 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.024 | 165.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.025 | 33.4 |
CdSe (mp-2691) | <1 1 1> | <1 1 0> | 0.026 | 66.8 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.026 | 177.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.027 | 38.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.027 | 66.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.028 | 94.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.029 | 212.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.029 | 66.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.030 | 104.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.030 | 151.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 0> | 0.034 | 66.8 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.041 | 66.8 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 0.043 | 212.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.045 | 66.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.045 | 66.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.046 | 85.5 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.047 | 123.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.047 | 116.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.049 | 66.8 |
PbSe (mp-2201) | <1 1 1> | <1 1 0> | 0.052 | 66.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 1> | 0.054 | 230.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.058 | 19.0 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.058 | 287.9 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.059 | 66.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.063 | 94.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.063 | 152.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.066 | 166.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.070 | 66.8 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.070 | 236.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.071 | 123.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.074 | 200.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.077 | 212.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.077 | 50.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.084 | 38.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.084 | 230.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.085 | 165.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.091 | 76.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.093 | 247.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 0> | 0.094 | 267.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.098 | 85.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.098 | 266.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.099 | 85.5 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.099 | 233.6 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.100 | 165.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
160 | 83 | 102 | 0 | 0 | 0 |
83 | 160 | 102 | 0 | 0 | 0 |
102 | 102 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.8 | -1.2 | -7.7 | 0 | 0 | 0 |
-1.2 | 11.8 | -7.7 | 0 | 0 | 0 |
-7.7 | -7.7 | 18.3 | 0 | 0 | 0 |
0 | 0 | 0 | 20.7 | 0 | 0 |
0 | 0 | 0 | 0 | 20.7 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Shear Modulus GV37 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy0.65 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCuPt2 (mp-644280) | 0.1130 | 0.000 | 3 |
MnSbRh2 (mp-571163) | 0.0169 | 0.454 | 3 |
CoSnRh2 (mp-1018085) | 0.0101 | 0.060 | 3 |
CrSnRh2 (mp-1018066) | 0.1163 | 0.176 | 3 |
AlCuPt2 (mp-12550) | 0.0402 | 0.000 | 3 |
Yb3Tc (mp-979938) | 0.0220 | 0.412 | 2 |
PmF3 (mp-862901) | 0.0101 | 0.000 | 2 |
Li3Ag (mp-976408) | 0.0558 | 0.000 | 2 |
Hf2Ag (mp-13155) | 0.0360 | 0.000 | 2 |
Ge3Rh (mp-973883) | 0.0268 | 0.362 | 2 |
Hg (mp-975272) | 0.6345 | 0.001 | 1 |
K (mp-972981) | 0.6212 | 0.008 | 1 |
Hg (mp-569360) | 0.5690 | 0.001 | 1 |
W (mp-1065340) | 0.6443 | 0.491 | 1 |
Eu (mp-1057315) | 0.6289 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Pd |
Final Energy/Atom-2.9115 eV |
Corrected Energy-5.8230 eV
-5.8230 eV = -5.8230 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)