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-3.237 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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 ToSrAl2B2O7 + Sr2B2O5 + SrAl4O7 |
Band Gap4.299 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 MauguinPccn [56] |
Hall-P 2ab 2ac |
Point Groupmmm |
Crystal Systemorthorhombic |
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 0 1> | 311.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 299.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 199.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 299.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 155.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 140.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 259.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 170.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 299.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 170.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 99.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 99.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 99.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 207.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 311.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 130.9 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 140.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 155.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 259.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 299.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 155.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 259.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 207.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 170.5 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 299.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 207.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 207.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 130.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 207.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 140.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 259.4 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 259.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 259.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 207.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 311.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 259.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 140.8 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 259.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 299.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 255.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 155.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 156.2 |
C (mp-66) | <1 1 0> | <0 1 1> | 199.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 311.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 207.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 255.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 170.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 199.6 |
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 |
---|---|---|---|
H4N2O3 (mp-24834) | 0.6300 | 0.160 | 3 |
Yb(BO2)3 (mp-760657) | 0.6376 | 0.064 | 3 |
PHN2 (mp-697139) | 0.5843 | 0.000 | 3 |
AgBO2 (mp-559803) | 0.6345 | 0.010 | 3 |
TlBO2 (mp-28244) | 0.6358 | 0.000 | 3 |
Sn2PCO6 (mp-559291) | 0.4850 | 0.028 | 4 |
LiBiB2O5 (mp-768812) | 0.4924 | 0.067 | 4 |
LiB2H3O5 (mp-24560) | 0.5741 | 0.011 | 4 |
Be3P2(H2O5)2 (mp-24674) | 0.5113 | 0.000 | 4 |
Be3As2(H2O5)2 (mp-24570) | 0.5759 | 0.000 | 4 |
SiO2 (mp-673168) | 0.6534 | 0.681 | 2 |
H8CS(NO)4 (mp-690771) | 0.6098 | 0.067 | 5 |
Li3TlPCO7 (mp-771334) | 0.6272 | 0.110 | 5 |
H7CSN3O4 (mp-735063) | 0.6175 | 0.032 | 5 |
BH10C2N5O3 (mp-734069) | 0.6618 | 0.011 | 5 |
Zn8B4H3O15F (mp-676956) | 0.6485 | 0.013 | 5 |
GaGe5H6C4NO12 (mp-684743) | 0.5992 | 0.316 | 6 |
ZnPH5C2N4O3 (mp-766204) | 0.6507 | 0.084 | 6 |
NaPH3C2N3O4 (mp-765959) | 0.6336 | 0.031 | 6 |
PH7CN3O3F (mp-555080) | 0.6460 | 0.013 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.6127 | 0.050 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.7034 | 0.403 | 7 |
KPH5C2SN3O4 (mp-722316) | 0.6070 | 0.058 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.6849 | 0.078 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Al B O |
Final Energy/Atom-7.3938 eV |
Corrected Energy-436.0370 eV
Uncorrected energy = -414.0530 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -436.0370 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)