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-2.920 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.376 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 0> | 208.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 232.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.9 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 116.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 212.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 111.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 111.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 155.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 310.2 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 111.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 232.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 232.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 232.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 310.2 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 232.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 232.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 232.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 141.9 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 232.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 232.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 310.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 223.3 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 232.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 172.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 310.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 141.9 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 182.2 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 310.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 212.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 212.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 310.2 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 310.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 160.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 232.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 212.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 155.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 -1> | 310.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 310.2 |
Au (mp-81) | <1 1 0> | <0 1 1> | 223.3 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 111.7 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 310.2 |
C (mp-48) | <1 0 0> | <1 0 -1> | 77.5 |
C (mp-48) | <1 1 0> | <1 0 -1> | 232.6 |
C (mp-48) | <1 1 1> | <1 0 -1> | 232.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 -1> | 232.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 310.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 -1> | 116.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd(BO2)2 (mp-780395) | 0.6595 | 0.030 | 3 |
Sm3B5O12 (mp-780265) | 0.5751 | 0.088 | 3 |
La3B5O12 (mp-779571) | 0.5699 | 0.067 | 3 |
Na2B4O7 (mp-17941) | 0.6481 | 0.000 | 3 |
Y(BO2)3 (mp-768887) | 0.5798 | 0.029 | 3 |
CeZn(BO2)5 (mp-562405) | 0.2158 | 0.001 | 4 |
CeZn(BO2)5 (mp-21667) | 0.2083 | 0.001 | 4 |
EuCd(BO2)5 (mp-541157) | 0.1198 | 0.010 | 4 |
EuZn(BO2)5 (mp-1019730) | 0.2050 | 0.000 | 4 |
SmCd(BO2)5 (mp-14556) | 0.1738 | 0.009 | 4 |
Ca2SiB5H5O14 (mp-850516) | 0.7468 | 0.002 | 5 |
K2NaZn(BO2)5 (mp-1019787) | 0.7389 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Cd B O |
Final Energy/Atom-7.7264 eV |
Corrected Energy-553.4874 eV
-553.4874 eV = -525.3958 eV (uncorrected energy) - 28.0916 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)