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-1.216 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density1.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHCNO + VHO2 + H5CNO3 + CO2 + H8S(NO2)2 + N2 |
Band Gap0.000 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) | <1 1 0> | <0 1 1> | 192.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 192.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 92.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 92.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 277.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 92.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 277.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 277.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 92.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 277.1 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 92.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 277.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 277.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 277.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 277.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 277.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 277.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 184.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 277.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 277.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 277.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 92.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 277.1 |
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 |
---|---|---|---|
CrH6SO7 (mp-745180) | 0.5997 | 0.026 | 4 |
CuH10SeO9 (mp-863429) | 0.6456 | 0.003 | 4 |
Na3B5H4O11 (mp-720296) | 0.6741 | 0.005 | 4 |
Na2B4H8O11 (mp-706655) | 0.5617 | 0.001 | 4 |
MgB3H15O13 (mp-24391) | 0.6430 | 0.016 | 4 |
SnH16C4(NO4)3 (mp-985670) | 0.5453 | 0.136 | 5 |
CuH11C4(NO5)2 (mp-698276) | 0.5652 | 0.168 | 5 |
P3H22C3N9O11 (mp-720461) | 0.6595 | 0.026 | 5 |
NaLiH4C2O5 (mp-698457) | 0.6179 | 0.081 | 5 |
VH16C4(NO4)3 (mp-743919) | 0.5309 | 0.065 | 5 |
Sn2H10C4N2O9F2 (mp-738663) | 0.7113 | 0.046 | 6 |
V2As3H17C4N8O17 (mp-746324) | 0.6045 | 0.089 | 6 |
Li2CuP6H20C2(N3O11)2 (mp-721086) | 0.5193 | 0.047 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv H C S N O |
Final Energy/Atom-5.7729 eV |
Corrected Energy-1064.5847 eV
-1064.5847 eV = -1016.0300 eV (uncorrected energy) - 41.8268 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)