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-0.128 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. |
Density0.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.347 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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 296.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 80.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 259.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 111.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 333.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 319.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 133.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 296.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 319.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 228.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 137.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 274.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 133.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 294.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 148.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 133.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 111.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 294.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 319.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 209.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 228.4 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 137.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 176.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 133.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 228.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 274.1 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 137.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 133.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 296.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 133.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 157.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 294.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 333.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 148.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 133.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 262.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 185.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 111.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 111.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 52.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 185.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 209.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 320.8 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 209.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 133.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 111.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 274.1 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00151 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.00151 | 0.00000 | 0.00000 |
-0.00251 | 0.00251 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00355 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.16 | 0.00 | 0.00 |
0.00 | 2.16 | 0.00 |
0.00 | 0.00 | 2.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.36 | 0.00 | 0.00 |
0.00 | 2.36 | 0.00 |
0.00 | 0.00 | 2.53 |
Polycrystalline dielectric constant
εpoly∞
2.21
|
Polycrystalline dielectric constant
εpoly
2.41
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SiH3F (mp-28289) | 0.4559 | 0.024 | 3 |
C(ClF)2 (mp-22966) | 0.5319 | 0.015 | 3 |
CCl3F (mp-23071) | 0.4647 | 0.012 | 3 |
CClF3 (mp-28473) | 0.4902 | 0.012 | 3 |
BNF8 (mp-4674) | 0.4562 | 0.000 | 3 |
KP(HO)2 (mp-642648) | 0.6346 | 0.000 | 4 |
BP(IBr)3 (mp-567433) | 0.5171 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5941 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.6092 | 0.200 | 4 |
CsB(CF4)2 (mp-505375) | 0.6377 | 0.288 | 4 |
GeCl4 (mp-30086) | 0.3077 | 0.000 | 2 |
TiCl4 (mp-30092) | 0.3094 | 0.000 | 2 |
SiH4 (mp-23739) | 0.3133 | 0.005 | 2 |
SiBr4 (mp-574086) | 0.3013 | 0.000 | 2 |
GeBr4 (mp-567604) | 0.3036 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6868 | 0.132 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.5628 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6724 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.5501 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.7029 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7211 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7203 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si H |
Final Energy/Atom-3.6102 eV |
Corrected Energy-32.4916 eV
-32.4916 eV = -32.4916 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)