Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.420 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density4.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3N4 + Ce3Si6N11 |
Band Gap0.150 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 0> | 326.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 265.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 326.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 132.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 189.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 132.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 267.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 272.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 199.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 341.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 265.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 265.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 89.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 189.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 326.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 341.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 267.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 272.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 331.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 96.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 265.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 303.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 303.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 227.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 199.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 267.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 265.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 189.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 189.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 199.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 331.9 |
BN (mp-984) | <1 0 0> | <1 0 1> | 96.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 303.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 227.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 331.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 96.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 265.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 217.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 272.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 96.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 151.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 199.1 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 199.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 341.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 151.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 272.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 341.5 |
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 |
---|---|---|---|
BaGa4O7 (mp-769971) | 0.5970 | 0.000 | 3 |
SrAl4O7 (mp-3788) | 0.6106 | 0.000 | 3 |
LaSi3N5 (mp-1019967) | 0.0530 | 0.000 | 3 |
NaP4N7 (mp-29598) | 0.5860 | 0.000 | 3 |
BaAl4O7 (mp-1019534) | 0.4748 | 0.001 | 3 |
Li2FeSi3O8 (mp-767149) | 0.5968 | 0.075 | 4 |
KLiSi2O5 (mp-558102) | 0.5001 | 0.000 | 4 |
Li2MnSi3O8 (mp-761653) | 0.5727 | 0.076 | 4 |
RbLi2Be2F7 (mp-560518) | 0.5849 | 0.000 | 4 |
Na2Zn5(PO4)4 (mp-560934) | 0.6051 | 0.000 | 4 |
CeSe2 (mp-1080359) | 0.6809 | 0.507 | 2 |
Zn3GaB6PO12 (mp-39215) | 0.7466 | 0.000 | 5 |
KLiZnP2O7 (mp-554164) | 0.6754 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.2277 | 0.003 | 5 |
LaAl2Si5N9O (mp-677482) | 0.7141 | 0.151 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.7285 | 0.003 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si N |
Final Energy/Atom-8.3056 eV |
Corrected Energy-306.2200 eV
Uncorrected energy = -299.0000 eV
Composition-based energy adjustment (-0.361 eV/atom x 20.0 atoms) = -7.2200 eV
Corrected energy = -306.2200 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)