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-1.018 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.403 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 137.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.2 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 137.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 241.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 241.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 182.9 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 120.6 |
GaSb (mp-1156) | <1 1 1> | <0 1 0> | 137.5 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 137.5 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 137.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 137.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 137.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 137.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 241.2 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 120.6 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 137.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 137.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 120.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 137.5 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 120.6 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 137.5 |
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 |
---|---|---|---|
B3H7N (mp-696812) | 0.5722 | 0.454 | 3 |
KSO4 (mp-7622) | 0.6510 | 0.156 | 3 |
Ga2Te2Cl7 (mp-542662) | 0.6838 | 0.000 | 3 |
Li3BH6 (mp-655001) | 0.6206 | 0.291 | 3 |
Ga2Te2Br7 (mp-570186) | 0.6766 | 0.000 | 3 |
K3V(SO5)2 (mp-976313) | 0.6983 | 0.000 | 4 |
Cs2Si(HO2)2 (mp-995230) | 0.7248 | 0.061 | 4 |
CaAl2H16N9 (mp-707040) | 0.7016 | 0.181 | 4 |
NaSb(PS3)2 (mp-561303) | 0.7277 | 0.008 | 4 |
AlAs3(SeCl)4 (mp-567734) | 0.7366 | 0.000 | 4 |
HgH6I3NO (mp-976118) | 0.6553 | 0.017 | 5 |
K3GeH2NO3 (mp-697540) | 0.7153 | 0.000 | 5 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.7484 | 0.057 | 6 |
FeGe4H24C8(S5N)2 (mp-736330) | 0.7103 | 0.083 | 6 |
KCS2N(O2F)2 (mp-555146) | 0.7259 | 0.296 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se S O F |
Final Energy/Atom-4.5287 eV |
Corrected Energy-386.5049 eV
Uncorrected energy = -362.2969 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -386.5049 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)