Final Magnetic Moment0.001 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-2.285 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKSnPO5 + CO2 |
Band Gap2.672 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 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 245.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 70.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 280.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 245.0 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 194.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 105.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 265.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 175.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 350.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 315.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 35.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 315.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 175.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 175.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 175.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 210.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 105.0 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 338.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 350.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 315.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 315.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 245.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 140.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 315.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 350.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 332.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 175.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 237.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 282.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 225.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 332.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 169.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 175.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 237.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 237.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 175.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 338.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 199.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 316.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 245.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 315.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 245.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 315.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 279.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 315.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 245.0 |
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 | -0.07240 | 0.00000 | 0.17796 |
0.22544 | -0.18330 | -0.09328 | 0.00000 | -0.06404 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.19167 | 0.00000 | -0.01738 |
Piezoelectric Modulus ‖eij‖max0.31181 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.48 | 0.00 | 0.02 |
0.00 | 2.35 | 0.00 |
0.02 | 0.00 | 2.35 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.29 | 0.00 | 0.65 |
0.00 | 6.90 | 0.00 |
0.65 | 0.00 | 6.67 |
Polycrystalline dielectric constant
εpoly∞
2.39
|
Polycrystalline dielectric constant
εpoly
6.28
|
Refractive Index n1.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi2B2O7 (mp-756526) | 0.7434 | 0.080 | 3 |
Bi2P2O9 (mvc-9763) | 0.7365 | 0.154 | 3 |
MnCSO7 (mp-769958) | 0.5154 | 0.087 | 4 |
V2Co(HO2)4 (mp-761811) | 0.6718 | 0.061 | 4 |
ScP3(HO2)6 (mp-696457) | 0.7461 | 0.000 | 4 |
V2CdP2O9 (mp-25794) | 0.7110 | 0.000 | 4 |
Al2H16S3O20 (mp-850293) | 0.7454 | 0.000 | 4 |
NaSnPCO7 (mp-768209) | 0.3126 | 0.025 | 5 |
KGePCO7 (mp-754175) | 0.3565 | 0.018 | 5 |
KMnPCO7 (mp-773432) | 0.3575 | 0.000 | 5 |
KSbPCO7 (mp-756953) | 0.2966 | 0.082 | 5 |
KPWCO7 (mp-773250) | 0.3513 | 0.012 | 5 |
Al2Si2H5C2NO10 (mp-723020) | 0.6975 | 0.366 | 6 |
ScH24C3S3(N3O5)3 (mp-559113) | 0.7087 | 0.026 | 6 |
CdRe2H8C2(N2O5)2 (mp-733848) | 0.7196 | 0.016 | 6 |
NiH24C2S2(N3O7)2 (mp-744811) | 0.6992 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sn_d P C O |
Final Energy/Atom-6.7833 eV |
Corrected Energy-159.0654 eV
-159.0654 eV = -149.2334 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
|
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)