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-1.931 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. |
Density4.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.378 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 |
sign indicates spin ↑ ↓
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) | <0 0 1> | <0 0 1> | 222.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 137.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 321.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 321.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 334.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 288.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 216.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 183.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 321.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 183.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 222.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 137.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 229.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 278.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 120.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 222.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 137.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 229.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 278.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 183.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 278.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 288.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 321.8 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 278.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 183.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 278.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 183.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 275.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 229.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 222.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 134.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 222.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 321.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 240.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 137.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 278.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 55.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 278.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 137.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 321.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 288.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 321.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 288.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 278.3 |
TeO2 (mp-2125) | <1 1 1> | <0 1 1> | 216.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 222.7 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 229.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 321.8 |
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 |
---|---|---|---|
PbSeO3 (mp-630329) | 0.6658 | 0.003 | 3 |
BiPO4 (mp-23332) | 0.6526 | 0.956 | 3 |
RbAsO2 (mp-30299) | 0.6778 | 0.000 | 3 |
PbSe2O5 (mp-662535) | 0.6073 | 0.000 | 3 |
SrZnO5 (mp-1078385) | 0.6352 | 0.443 | 3 |
KSO2F (mp-6560) | 0.6700 | 0.000 | 4 |
RbSO2F (mp-6384) | 0.6535 | 0.000 | 4 |
LaHSe3O10 (mp-765350) | 0.6600 | 0.000 | 4 |
Ba2AsSe4O3 (mp-1087236) | 0.6662 | 0.655 | 4 |
SeO2 (mp-726) | 0.7270 | 0.000 | 2 |
SeO2 (mp-638005) | 0.7445 | 0.002 | 2 |
K2S5 (mp-672372) | 0.6584 | 0.060 | 2 |
SeO2 (mp-560882) | 0.7487 | 0.010 | 2 |
As2Pb4S6ICl (mp-561299) | 0.7488 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O Se Ba_sv |
Final Energy/Atom-5.6893 eV |
Corrected Energy-196.1030 eV
-196.1030 eV = -182.0572 eV (uncorrected energy) - 14.0458 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)