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-0.197 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. |
Density5.67 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.001 | 57.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.002 | 57.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.007 | 140.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.009 | 366.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.012 | 251.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.012 | 270.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.014 | 154.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.015 | 77.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.016 | 160.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.017 | 309.0 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.019 | 160.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.021 | 57.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.021 | 309.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.022 | 127.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.022 | 281.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.024 | 160.5 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.030 | 140.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.033 | 251.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.035 | 135.2 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.038 | 246.2 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 0.043 | 246.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.045 | 316.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.050 | 135.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.050 | 316.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.054 | 57.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.058 | 251.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.061 | 281.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.062 | 140.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.062 | 243.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.063 | 182.8 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.063 | 316.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.067 | 309.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.068 | 127.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.068 | 255.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.068 | 255.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.069 | 80.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.069 | 251.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.073 | 309.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.073 | 77.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.074 | 121.8 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.077 | 280.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 0.077 | 319.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.080 | 280.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.082 | 57.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.083 | 251.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.084 | 135.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.088 | 77.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.093 | 77.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.093 | 77.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.096 | 246.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
60 | 32 | 20 | 4 | 0 | 0 |
32 | 60 | 20 | -4 | 0 | 0 |
20 | 20 | 67 | 0 | 0 | 0 |
4 | -4 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 4 |
0 | 0 | 0 | 0 | 4 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.7 | -13.2 | -3.7 | -11.5 | 0 | 0 |
-13.2 | 25.7 | -3.7 | 11.5 | 0 | 0 |
-3.7 | -3.7 | 17 | 0 | 0 | 0 |
-11.5 | 11.5 | 0 | 86.1 | 0 | 0 |
0 | 0 | 0 | 0 | 86.1 | -23 |
0 | 0 | 0 | 0 | -23 | 77.8 |
Shear Modulus GV16 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy0.72 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CeAs2 (mp-8152) | 0.1748 | 0.000 | 3 |
Ca(CdSb)2 (mp-7430) | 0.1838 | 0.000 | 3 |
Yb(CdSb)2 (mp-9257) | 0.1664 | 0.000 | 3 |
Li2CeP2 (mp-9912) | 0.1815 | 0.000 | 3 |
Ca(CdAs)2 (mp-7067) | 0.1934 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3373 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.3975 | 0.124 | 4 |
Mg3As2 (mp-7891) | 0.2683 | 0.018 | 2 |
Bi2O3 (mp-1017552) | 0.4535 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.4398 | 0.073 | 2 |
Mg3Sb2 (mp-2646) | 0.0814 | 0.000 | 2 |
Sc2O3 (mp-13060) | 0.4640 | 0.132 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Bi |
Final Energy/Atom-2.7129 eV |
Corrected Energy-13.5647 eV
-13.5647 eV = -13.5647 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)