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-3.051 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYBO3 + B2O3 |
Band Gap5.260 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 220.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 250.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 220.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 133.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 150.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 266.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 250.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 280.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 293.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 212.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 250.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 250.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 266.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 133.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 150.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 100.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 220.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 300.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 266.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 293.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 204.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 100.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 212.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 293.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 293.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 250.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 266.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 93.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 266.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 293.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 146.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 187.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 280.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 280.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 200.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 266.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 93.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 177.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 133.6 |
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 |
---|---|---|---|
Ce4B14O27 (mp-1019597) | 0.5822 | 0.018 | 3 |
Bi3B5O12 (mp-23549) | 0.5647 | 0.000 | 3 |
Bi(BO2)3 (mp-556548) | 0.5554 | 0.000 | 3 |
La4B14O27 (mp-645962) | 0.5389 | 0.000 | 3 |
LaB5O9 (mp-30926) | 0.1535 | 0.000 | 3 |
Ba2Li(BO2)5 (mp-6075) | 0.5786 | 0.000 | 4 |
B5H2Pb2O11 (mp-707942) | 0.5779 | 0.053 | 4 |
K2B6H2O11 (mp-558951) | 0.4229 | 0.001 | 4 |
Ca2B8H2O15 (mp-706291) | 0.5614 | 0.000 | 4 |
CaB5H3O10 (mp-757666) | 0.5809 | 0.013 | 4 |
Ca2SiB5H5O14 (mp-850516) | 0.6879 | 0.002 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv B O |
Final Energy/Atom-8.2559 eV |
Corrected Energy-520.6394 eV
-520.6394 eV = -495.3569 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction)
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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)