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-0.042 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density1.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiH8 + Si |
Band Gap2.140 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*
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.002 | 269.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.002 | 52.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.002 | 112.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.003 | 91.7 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.003 | 77.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.004 | 248.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.004 | 116.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.005 | 155.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.005 | 89.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.005 | 292.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.005 | 328.4 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.005 | 155.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.006 | 112.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.006 | 134.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.006 | 246.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.007 | 359.4 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.007 | 234.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.007 | 202.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.008 | 272.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.008 | 134.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.009 | 224.6 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 0.009 | 287.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.010 | 116.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.011 | 89.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.012 | 272.4 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.012 | 52.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.013 | 233.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.014 | 170.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.015 | 336.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.016 | 179.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.017 | 272.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.017 | 112.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.018 | 233.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.019 | 194.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.019 | 89.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.020 | 89.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.021 | 233.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.021 | 202.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.022 | 157.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.024 | 116.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.024 | 112.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.026 | 234.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.026 | 44.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.027 | 292.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.027 | 89.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.028 | 134.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.029 | 170.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.029 | 233.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.032 | 327.5 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 0.034 | 247.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 24 | 2 | -1 | 0 | 0 |
24 | 99 | 2 | 1 | 0 | 0 |
2 | 2 | 5 | 0 | 0 | 0 |
-1 | 1 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | -1 |
0 | 0 | 0 | 0 | -1 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -2.7 | -2.9 | 15.7 | 0 | 0 |
-2.7 | 10.9 | -2.9 | -15.7 | 0 | 0 |
-2.9 | -2.9 | 201.1 | 0 | 0 | 0 |
15.7 | -15.7 | 0 | 1711.5 | 0 | 0 |
0 | 0 | 0 | 0 | 1711.5 | 31.4 |
0 | 0 | 0 | 0 | 31.4 | 27.2 |
Shear Modulus GV19 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy73.08 |
Poisson's Ratio0.24 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si H |
Final Energy/Atom-4.3734 eV |
Corrected Energy-17.4937 eV
-17.4937 eV = -17.4937 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)