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-1.742 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density2.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKCO3 |
Band Gap4.235 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 145.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 232.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 174.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 290.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 284.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 284.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 243.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 94.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 243.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 199.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 243.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 162.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 299.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 162.1 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 299.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 290.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 284.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 284.3 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 243.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 284.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 299.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 174.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 162.1 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 299.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 284.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 290.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 299.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 232.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 299.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 243.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 284.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 243.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 162.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 284.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 243.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 284.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 243.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 243.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 116.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 94.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 243.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 243.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 199.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 199.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 243.2 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.52 | 0.00 | -0.03 |
0.00 | 2.15 | 0.00 |
-0.03 | 0.00 | 1.97 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.02 | 0.00 | -0.33 |
0.00 | 6.70 | 0.00 |
-0.33 | 0.00 | 4.89 |
Polycrystalline dielectric constant
εpoly∞
2.21
|
Polycrystalline dielectric constant
εpoly
5.87
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbCO3 (mp-31271) | 0.5280 | 0.064 | 3 |
NClO3 (mp-754712) | 0.6128 | 0.000 | 3 |
BSBr (mp-555279) | 0.6298 | 0.001 | 3 |
H3NO4 (mp-626289) | 0.6113 | 0.054 | 3 |
HS3N (mp-706654) | 0.6248 | 0.077 | 3 |
H2C3(N2Cl)2 (mp-698476) | 0.6565 | 0.017 | 4 |
KHCO3 (mp-634431) | 0.5493 | 0.000 | 4 |
KHCO3 (mp-23724) | 0.5823 | 0.015 | 4 |
CaH8(NO5)2 (mp-559136) | 0.6040 | 0.018 | 4 |
H6C(N3O2)2 (mp-707543) | 0.6331 | 0.320 | 4 |
C4O3 (mp-1001594) | 0.6493 | 0.236 | 2 |
HN (mp-684592) | 0.5489 | 0.298 | 2 |
CO2 (mp-995224) | 0.6334 | 0.297 | 2 |
K3VH2(CO5)2 (mp-565833) | 0.7245 | 0.172 | 5 |
H7CSeN3O4 (mp-601383) | 0.6462 | 0.481 | 5 |
SnH2N2O3F2 (mp-644442) | 0.5721 | 0.601 | 5 |
H8C2SeS2(N2Cl)2 (mp-707208) | 0.6839 | 0.056 | 6 |
H5CSN2ClO4 (mp-707816) | 0.6996 | 0.597 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv C O |
Final Energy/Atom-6.4980 eV |
Corrected Energy-271.1098 eV
-271.1098 eV = -259.9206 eV (uncorrected energy) - 11.1893 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)