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-2.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa3Si6N4O9 + BaAl2(SiO4)2 + BaAlSi5N7O2 + BaAl2Si3(NO)4 |
Band Gap3.216 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 0> | 268.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 313.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 141.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 160.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 95.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 313.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 284.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 95.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 268.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 53.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 189.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 160.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 160.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 284.9 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 284.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 235.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 214.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 268.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 284.9 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 189.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 189.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 268.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 53.6 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 235.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 160.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 160.8 |
Al (mp-134) | <1 1 1> | <0 1 1> | 284.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 284.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 268.0 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 321.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 95.0 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 214.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 78.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 214.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 78.4 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 141.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 284.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 130.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 235.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 53.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 214.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 268.0 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 321.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 214.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 235.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 152.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 160.8 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 268.0 |
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 |
---|---|---|---|
Ba2Si5N8 (mp-9711) | 0.5852 | 0.000 | 3 |
Sr2Si5N8 (mp-9710) | 0.6478 | 0.000 | 3 |
KP4N7 (mp-505495) | 0.6851 | 0.000 | 3 |
RbP4N7 (mp-505496) | 0.7050 | 0.000 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.6499 | 0.104 | 3 |
LiCoSiO4 (mp-766623) | 0.7127 | 0.104 | 4 |
LiFeSiO4 (mp-851062) | 0.6851 | 0.073 | 4 |
LiFe2(SiO4)2 (mp-762762) | 0.6472 | 0.115 | 4 |
SiGeN2O (mp-972831) | 0.7170 | 0.045 | 4 |
Cs2Ga2B2O7 (mp-556330) | 0.6748 | 0.000 | 4 |
BaAl2Si3(NO)4 (mp-1019531) | 0.4926 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Al Si N O |
Final Energy/Atom-7.7857 eV |
Corrected Energy-225.7328 eV
Uncorrected energy = -218.0008 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.361 eV/atom x 10.0 atoms) = -3.6100 eV
Corrected energy = -225.7328 eV
|
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)