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-0.399 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. |
Density1.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.734 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 286.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 286.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 213.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 286.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 329.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 329.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 188.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 286.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 286.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 188.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 191.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 141.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 141.1 |
BN (mp-984) | <0 0 1> | <0 1 1> | 213.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 188.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 141.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 329.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 329.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 235.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 141.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 329.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 213.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 141.1 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 235.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 141.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 329.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 94.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 282.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 286.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 213.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 286.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 329.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 329.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 188.1 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 188.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 282.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 188.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 286.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 329.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 329.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 329.1 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 286.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 329.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 188.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 329.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 329.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 286.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 329.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 188.1 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.35 | 0.00 | -0.43 |
0.00 | 2.68 | 0.00 |
-0.43 | 0.00 | 2.14 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.40 | 0.00 | -1.25 |
0.00 | 7.54 | 0.00 |
-1.25 | 0.00 | 7.10 |
Polycrystalline dielectric constant
εpoly∞
2.72
|
Polycrystalline dielectric constant
εpoly
9.01
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbC2N3 (mp-683918) | 0.2143 | 0.000 | 3 |
NaC2N3 (mp-570248) | 0.4856 | 0.000 | 3 |
KHCO3 (mp-634431) | 0.6996 | 0.000 | 4 |
KH3(CO2)2 (mp-23682) | 0.7254 | 0.124 | 4 |
Na3H5(CO4)2 (mp-23852) | 0.7488 | 0.002 | 4 |
CsH7(C2O5)2 (mp-721753) | 0.7407 | 0.059 | 4 |
KH(CN2)3 (mp-696886) | 0.6523 | 0.776 | 4 |
NaH2C2N3O (mp-758632) | 0.6346 | 0.069 | 5 |
K2NaH5(CO4)2 (mp-505771) | 0.7333 | 0.000 | 5 |
K2H2C2S2N2O (mp-722245) | 0.7177 | 0.091 | 6 |
CaH16C4N8(ClO2)2 (mp-735603) | 0.6740 | 0.319 | 6 |
AsH2C2NCl2O (mp-690847) | 0.6933 | 0.432 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv C N |
Final Energy/Atom-7.6361 eV |
Corrected Energy-549.7966 eV
-549.7966 eV = -549.7966 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)