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-0.683 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.301 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 308.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 251.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.4 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 123.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 314.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 106.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 133.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 88.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 222.3 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 106.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 251.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 133.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 251.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 212.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 251.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 177.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 133.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 311.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 251.5 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 251.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 266.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 266.8 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 188.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 311.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 222.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 133.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 133.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 222.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 77.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 311.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 222.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 133.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 44.5 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 188.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 222.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 77.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 212.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 212.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 222.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 311.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 44.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 231.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 213.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 106.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 311.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 266.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 311.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 311.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 251.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 133.4 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.06 | 0.00 | 0.06 |
0.00 | 4.32 | 0.00 |
0.06 | 0.00 | 4.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.89 | 0.00 | 0.49 |
0.00 | 9.30 | 0.00 |
0.49 | 0.00 | 8.98 |
Polycrystalline dielectric constant
εpoly∞
4.19
|
Polycrystalline dielectric constant
εpoly
9.05
|
Refractive Index n2.05 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaGa4O7 (mp-769971) | 0.5325 | 0.000 | 3 |
SrAl4O7 (mp-3788) | 0.5763 | 0.000 | 3 |
KP4N7 (mp-505495) | 0.5703 | 0.000 | 3 |
CaAl4O7 (mp-4867) | 0.5666 | 0.000 | 3 |
BaAl4O7 (mp-1019534) | 0.5220 | 0.001 | 3 |
LiFe2(SiO4)2 (mp-762762) | 0.6449 | 0.115 | 4 |
LiFeSiO4 (mp-762586) | 0.6530 | 0.385 | 4 |
KLiSi2O5 (mp-558102) | 0.6492 | 0.000 | 4 |
Li2MnSi3O8 (mp-761653) | 0.6803 | 0.076 | 4 |
BaZn2Si2O7 (mp-560441) | 0.6616 | 0.000 | 4 |
SrAl2SiN2O3 (mp-554390) | 0.6014 | 0.003 | 5 |
BaAlSi4N5O3 (mp-1019537) | 0.7267 | 0.037 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P N |
Final Energy/Atom-7.2360 eV |
Corrected Energy-178.7171 eV
Uncorrected energy = -173.6631 eV
Composition-based energy adjustment (-0.361 eV/atom x 14.0 atoms) = -5.0540 eV
Corrected energy = -178.7171 eV
|
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)