Final Magnetic Moment0.047 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-0.184 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. |
Density3.94 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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 | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 153.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 153.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 153.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 153.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 178.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 178.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 153.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 178.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 178.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 153.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 153.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 153.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 153.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 178.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 27 | 18 | 0 | -0 | 0 |
27 | 88 | 18 | -0 | 0 | 0 |
18 | 18 | 84 | 0 | 0 | 0 |
0 | -0 | 0 | 18 | 0 | 0 |
-0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.9 | -3.6 | -2 | -0.2 | 0.3 | 0 |
-3.6 | 12.9 | -2 | 0.2 | -0.3 | 0 |
-2 | -2 | 12.7 | 0 | 0 | 0 |
-0.2 | 0.2 | 0 | 55.5 | 0 | -0.6 |
0.3 | -0.3 | 0 | 0 | 55.5 | -0.4 |
0 | 0 | 0 | -0.6 | -0.4 | 33 |
Shear Modulus GV26 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg9Si5 (mp-1074044) | 0.7299 | 0.202 | 2 |
Mg9Si5 (mp-1074046) | 0.7119 | 0.180 | 2 |
Mg9Si5 (mp-1074057) | 0.7487 | 0.164 | 2 |
Mg4Si3 (mp-1074320) | 0.7498 | 0.223 | 2 |
Mg2Si (mp-1074700) | 0.7264 | 0.162 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sn_d |
Final Energy/Atom-2.6360 eV |
Corrected Energy-73.8079 eV
-73.8079 eV = -73.8079 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)