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-0.422 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. |
Density10.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3Os2 |
Band Gap0.724 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 MauguinP4c2 [116] |
HallP 4 2c |
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%)
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> | <1 0 1> | 298.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 298.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 319.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 179.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 239.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 303.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 255.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 179.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 285.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 159.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 255.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 285.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 59.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 252.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 202.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 50.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 214.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 285.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 151.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 179.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 179.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 159.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 223.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 303.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 298.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 255.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 31.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 159.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 223.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 151.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 127.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 179.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 159.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 63.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 191.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 303.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.5 |
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.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.68415 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.68415 | 0.00000 | 0.00000 |
-5.77450 | 5.77450 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max8.16638 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
19.61 | 0.00 | 0.00 |
0.00 | 19.61 | 0.00 |
0.00 | 0.00 | 19.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
116.78 | 0.00 | 0.00 |
0.00 | 116.78 | -0.00 |
0.00 | -0.00 | 228.02 |
Polycrystalline dielectric constant
εpoly∞
19.65
|
Polycrystalline dielectric constant
εpoly
153.86
|
Refractive Index n4.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeCu4Sn (mp-655580) | 0.5530 | 0.291 | 3 |
Y4OsBr4 (mp-28744) | 0.5843 | 0.000 | 3 |
Tl5Se2Cl (mp-28920) | 0.4933 | 0.000 | 3 |
BaYbSn3 (mp-571479) | 0.6030 | 0.000 | 3 |
Mn2FeGe5 (mp-1094148) | 0.3510 | 0.000 | 3 |
Sn3Ru2 (mp-680677) | 0.3391 | 0.002 | 2 |
Si3Ru2 (mp-20191) | 0.0629 | 0.022 | 2 |
Ge3Ru2 (mp-706531) | 0.3074 | 0.003 | 2 |
Zr11Sb18 (mp-542044) | 0.3266 | 0.007 | 2 |
Ge3Os2 (mp-510032) | 0.2050 | 0.012 | 2 |
Hg (mp-1077098) | 0.6857 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Os_pv |
Final Energy/Atom-8.1671 eV |
Corrected Energy-163.3429 eV
-163.3429 eV = -163.3429 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)