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-1.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density2.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5CNO3 + As2O3 + VHO2 + HCNO + VN + N2 |
Band Gap2.297 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 160.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 274.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 274.8 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 175.0 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 217.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 274.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 183.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 274.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 217.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 274.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 183.2 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 160.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 140.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 183.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 274.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 274.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 274.8 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 274.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 183.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 -1> | 175.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 175.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 217.5 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 183.2 |
Cu (mp-30) | <1 1 0> | <0 1 -1> | 147.7 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 217.5 |
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 |
---|---|---|---|
Na2B4H8O11 (mp-706655) | 0.6524 | 0.001 | 4 |
NaB3H4O7 (mp-720642) | 0.7039 | 0.000 | 4 |
BeH14(I2O9)2 (mp-723109) | 0.7466 | 0.000 | 4 |
Li2B4H4O9 (mp-604459) | 0.6623 | 0.010 | 4 |
CsNaB4H12O13 (mp-542533) | 0.6795 | 0.009 | 5 |
Na2MgB12(H4O7)4 (mp-743656) | 0.7412 | 0.655 | 5 |
P3H22C3N9O11 (mp-720461) | 0.6291 | 0.027 | 5 |
ZnH8C4(N4Cl)2 (mp-600171) | 0.6101 | 0.051 | 5 |
VH16C4(NO4)3 (mp-743919) | 0.7077 | 0.065 | 5 |
NiH18C4S6(N2O)4 (mp-744395) | 0.7327 | 0.095 | 6 |
VH20C2S2N6O13 (mp-744098) | 0.6045 | 0.062 | 6 |
Mg3B2H9SO13F (mp-707774) | 0.6465 | 0.372 | 6 |
VH16C6N6O7F2 (mp-565253) | 0.7427 | 0.105 | 6 |
Li2CuP6H20C2(N3O11)2 (mp-721086) | 0.7423 | 0.048 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv As H C N O |
Final Energy/Atom-6.2315 eV |
Corrected Energy-666.2186 eV
-666.2186 eV = -635.6128 eV (uncorrected energy) - 23.8779 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)