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-2.975 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBe3Al2(SiO3)6 + BeAl2O4 + AlHO2 + Be4Si2H2O9 |
Band Gap5.651 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 266.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 266.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 294.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 140.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 105.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 199.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 285.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 288.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 210.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 105.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 310.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 155.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 155.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 355.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 288.7 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 222.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 88.5 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 288.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 285.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 333.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 310.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 199.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 244.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 355.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 294.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 214.2 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 273.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 288.7 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 182.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 244.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 244.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 177.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 155.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 155.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 355.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 177.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 244.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 199.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 266.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 177.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 265.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 244.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 288.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 265.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 265.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 333.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 266.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 108.2 |
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 |
---|---|---|---|
Bi3BO6 (mp-769033) | 0.5678 | 0.067 | 3 |
Li2Cr2O7 (mp-770745) | 0.6336 | 0.068 | 3 |
CdSeO4 (mp-779156) | 0.6370 | 0.001 | 3 |
CrCuO4 (mp-504927) | 0.5244 | 0.033 | 3 |
Li9Cr19O48 (mp-853223) | 0.6395 | 0.063 | 3 |
Li2Cr(SO4)2 (mp-853225) | 0.5904 | 0.142 | 4 |
Al2Ge(HO3)2 (mp-643346) | 0.5247 | 0.016 | 4 |
Al2Si2H4O9 (mp-721216) | 0.5944 | 0.013 | 4 |
Al2Si2H4O9 (mp-541152) | 0.5539 | 0.013 | 4 |
MgVPO5 (mvc-3281) | 0.5768 | 0.217 | 4 |
LiCoHSO5 (mp-942704) | 0.4899 | 0.088 | 5 |
LiMnHSO5 (mp-943469) | 0.5155 | 0.278 | 5 |
LiFeHSO5 (mp-943462) | 0.4863 | 0.164 | 5 |
ZnCoPHO5 (mp-603567) | 0.5691 | 0.000 | 5 |
CaAl4Si2(HO6)2 (mp-24469) | 0.5587 | 0.008 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7065 | 0.008 | 6 |
CuP2H8CN2O5 (mp-24145) | 0.6608 | 0.288 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Al Si H O |
Final Energy/Atom-7.1282 eV |
Corrected Energy-270.3560 eV
Uncorrected energy = -256.6160 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -270.3560 eV
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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)