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-0.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density1.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi2H2S3 + SiH8 + Si |
Band Gap4.487 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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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] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <0 1 0> | 262.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 131.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 234.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 162.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.5 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 142.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 131.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 162.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 234.5 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 194.1 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 194.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 194.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 131.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 194.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 131.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 142.8 |
Al (mp-134) | <1 0 0> | <1 0 1> | 162.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 131.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 142.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 142.8 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 152.9 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 262.8 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 152.9 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 152.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 156.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 234.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 312.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 234.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 262.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 262.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 262.8 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 262.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 162.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 194.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 194.1 |
C (mp-48) | <1 1 0> | <0 1 0> | 131.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 312.7 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 262.8 |
WSe2 (mp-1821) | <1 1 0> | <0 1 0> | 262.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 312.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 262.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 142.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 234.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 312.7 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 131.4 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 152.9 |
GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 152.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si2H6Se (mp-29310) | 0.3678 | 0.000 | 3 |
H3CS (mp-559204) | 0.5052 | 0.046 | 3 |
H8C3S2 (mp-555848) | 0.4438 | 0.067 | 3 |
H4N2O3 (mp-625686) | 0.5133 | 0.450 | 3 |
TeCF3 (mp-29429) | 0.4114 | 0.418 | 3 |
Na2Mn(H2N)4 (mp-723034) | 0.5587 | 0.213 | 4 |
K2Zn(H2N)4 (mp-722979) | 0.4748 | 0.000 | 4 |
H4NClO (mp-24019) | 0.5656 | 0.201 | 4 |
NaGa(H2N)4 (mp-706544) | 0.4748 | 0.006 | 4 |
Ge2C2(SeF2)3 (mp-541146) | 0.5538 | 0.364 | 4 |
FeCl3 (mp-676241) | 0.6900 | 0.024 | 2 |
H10C3NClO (mp-554568) | 0.6549 | 0.238 | 5 |
FeH16C4(NCl2)2 (mp-709074) | 0.6575 | 0.101 | 5 |
RbCdH2I3O (mp-634062) | 0.6215 | 0.003 | 5 |
PH8SN3O (mp-703393) | 0.6271 | 0.351 | 5 |
AgH11C4(SO)3 (mp-560182) | 0.6001 | 0.153 | 5 |
H8C3SN(OF)3 (mp-23777) | 0.7098 | 0.245 | 6 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.7385 | 0.057 | 6 |
PH9AuC3S3Cl (mp-603254) | 0.6394 | 0.054 | 6 |
TeH12AuC4S3N (mp-560718) | 0.7257 | 0.098 | 6 |
KCS2N(O2F)2 (mp-555146) | 0.6368 | 0.296 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si H S |
Final Energy/Atom-4.0330 eV |
Corrected Energy-295.6840 eV
-295.6840 eV = -290.3763 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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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)