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-0.936 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density1.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiH8 + SiF4 + Si |
Band Gap6.011 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 270.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 162.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 227.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 114.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 315.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 193.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 189.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 325.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 303.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 275.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 152.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 154.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 92.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 315.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 265.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 325.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 314.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 152.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 92.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 189.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 315.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 315.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 92.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 193.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 92.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 126.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 154.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 63.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 275.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 63.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 303.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 315.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 309.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 189.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 341.9 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 252.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 193.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 252.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 184.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 115.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 193.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 270.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 270.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 193.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 216.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 157.3 |
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.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.98 | 0.00 | -0.01 |
0.00 | 2.00 | 0.00 |
-0.01 | 0.00 | 1.99 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.82 | 0.00 | 0.17 |
0.00 | 2.56 | 0.00 |
0.17 | 0.00 | 2.48 |
Polycrystalline dielectric constant
εpoly∞
1.99
|
Polycrystalline dielectric constant
εpoly
2.62
|
Refractive Index n1.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnClO3 (mp-560357) | 0.4123 | 0.448 | 3 |
C(ClF)2 (mp-22966) | 0.3913 | 0.015 | 3 |
AlSBr3 (mp-1079481) | 0.3992 | 0.392 | 3 |
Zn(BrN)2 (mp-1080475) | 0.3936 | 2.012 | 3 |
VOF3 (mp-764269) | 0.3370 | 0.025 | 3 |
PHSF2 (mp-642795) | 0.4056 | 0.000 | 4 |
BP(IBr)3 (mp-567433) | 0.3554 | 0.000 | 4 |
PCl2OF (mp-557522) | 0.3353 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.3919 | 0.311 | 4 |
PHOF2 (mp-698060) | 0.3917 | 0.011 | 4 |
SiI3 (mp-29109) | 0.2995 | 0.000 | 2 |
SiCl2 (mp-29174) | 0.3417 | 0.061 | 2 |
OsO4 (mp-551905) | 0.3494 | 0.001 | 2 |
VCl4 (mp-570763) | 0.3511 | 0.004 | 2 |
SiI3 (mp-1078195) | 0.3031 | 0.000 | 2 |
RbCS(OF)3 (mp-6858) | 0.5132 | 0.111 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4786 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.5744 | 0.586 | 5 |
CsCS(OF)3 (mp-554592) | 0.5744 | 0.109 | 5 |
H12C4NClO4 (mp-24767) | 0.4756 | 0.554 | 5 |
BH11C4NClF4 (mp-559235) | 0.6297 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6218 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si H F |
Final Energy/Atom-4.2493 eV |
Corrected Energy-84.9857 eV
-84.9857 eV = -84.9857 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)