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-0.110 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density0.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiH8 + Si |
Band Gap6.593 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 283.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 268.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 47.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.3 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 190.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 115.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 191.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 205.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 345.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 345.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 248.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 205.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 268.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 142.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 142.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 205.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 283.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 333.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 302.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 191.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 191.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 307.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 333.0 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 190.3 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 136.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 230.3 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 242.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 193.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 307.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 193.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 -1> | 295.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 190.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 307.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 242.1 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 221.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 190.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 230.3 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 285.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 248.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 270.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 181.6 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 274.2 |
TiO2 (mp-2657) | <0 0 1> | <1 1 -1> | 221.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 181.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 205.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 307.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 205.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 230.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.23 | 0.00 | -0.03 |
0.00 | 2.18 | 0.00 |
-0.03 | 0.00 | 2.24 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.49 | 0.00 | -0.06 |
0.00 | 2.41 | 0.00 |
-0.06 | 0.00 | 2.53 |
Polycrystalline dielectric constant
εpoly∞
2.22
|
Polycrystalline dielectric constant
εpoly
2.47
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4BrN (mp-23675) | 0.4213 | 0.000 | 3 |
H4BrN (mp-36248) | 0.4380 | 0.011 | 3 |
H4IN (mp-643062) | 0.3796 | 0.000 | 3 |
SiH3F (mp-28289) | 0.3975 | 0.024 | 3 |
BNF8 (mp-4674) | 0.4079 | 0.000 | 3 |
BP(IBr)3 (mp-567433) | 0.4345 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5060 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.5480 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5246 | 0.350 | 4 |
CsB(CF4)2 (mp-505375) | 0.5237 | 0.288 | 4 |
GeCl4 (mp-30086) | 0.0708 | 0.000 | 2 |
TiCl4 (mp-30092) | 0.0886 | 0.000 | 2 |
TiBr4 (mp-27634) | 0.1426 | 0.001 | 2 |
SiBr4 (mp-574086) | 0.0858 | 0.000 | 2 |
SiCl4 (mp-28391) | 0.0709 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6585 | 0.132 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4563 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.5936 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.4554 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6770 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.6890 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6814 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si H |
Final Energy/Atom-3.7868 eV |
Corrected Energy-75.7355 eV
-75.7355 eV = -75.7355 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)