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 OrderingUnknown |
Formation Energy / Atom-1.041 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. |
Density5.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.566 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 MauguinPnna [52] |
Hall-P 2a 2bc |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 319.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 319.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 255.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 272.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 272.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 210.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 191.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 139.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 191.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 272.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 63.9 |
BN (mp-984) | <1 0 0> | <0 1 1> | 272.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 255.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 272.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 319.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 210.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 255.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 255.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 63.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 323.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 191.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 191.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 255.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 64.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 319.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 194.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 105.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 90.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 191.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 255.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 319.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 319.5 |
BN (mp-984) | <1 1 0> | <0 1 1> | 272.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 319.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 272.8 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 272.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 210.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 105.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 191.7 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 272.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 210.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 255.6 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 246.1 |
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 |
---|---|---|---|
Sr3MgGeN4 (mp-567398) | 0.4827 | 0.000 | 4 |
K2Li2CoO4 (mp-764636) | 0.6094 | 0.012 | 4 |
K2Li2FeO4 (mp-25751) | 0.5789 | 0.037 | 4 |
Ba3MgGeN4 (mp-1019521) | 0.3707 | 0.019 | 4 |
K3LiSiO4 (mp-561474) | 0.5163 | 0.000 | 4 |
In4Te3 (mp-617281) | 0.6924 | 0.000 | 2 |
Sn3P4 (mp-684588) | 0.7339 | 0.199 | 2 |
Li3P7 (mp-28336) | 0.7302 | 0.000 | 2 |
In4Se3 (mp-19932) | 0.7491 | 0.017 | 2 |
Sr3(GaN2)2 (mp-16945) | 0.4625 | 0.000 | 3 |
Ba3(GaN2)2 (mp-18297) | 0.2057 | 0.007 | 3 |
Na3(NiO2)2 (mp-850400) | 0.4234 | 0.084 | 3 |
Sr3(AlN2)2 (mp-17129) | 0.3040 | 0.000 | 3 |
Rb3FeO3 (mp-770483) | 0.5332 | 0.018 | 3 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6068 | 0.098 | 5 |
Sr2AlGaCo2O7 (mvc-3397) | 0.6000 | 0.129 | 5 |
Sr2AlCu2NiO7 (mvc-864) | 0.6561 | 0.135 | 5 |
Sr2AlV2GaO7 (mvc-350) | 0.6107 | 0.334 | 5 |
Sr2AlGaCu2O7 (mvc-10745) | 0.6892 | 0.092 | 5 |
Si (mp-676011) | 0.6709 | 0.436 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: N Al Ba_sv |
Final Energy/Atom-6.0508 eV |
Corrected Energy-217.8280 eV
-217.8280 eV = -217.8280 eV (uncorrected energy)
|
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)