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-0.551 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. |
Density8.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 171.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.3 |
BN (mp-984) | <1 0 1> | <1 1 0> | 160.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 112.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 112.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 160.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 112.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 129.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 112.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 114.3 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 160.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 129.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 112.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 112.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 129.3 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 224.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 129.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 112.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 258.6 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 171.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 112.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 112.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 129.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 129.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 114.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 171.2 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 160.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 114.3 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 171.2 |
Si (mp-149) | <1 1 0> | <0 1 1> | 171.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 160.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 114.3 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 171.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 129.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 129.3 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 160.2 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 258.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 112.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 129.3 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 112.2 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 129.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 112.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 129.3 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 171.2 |
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 |
---|---|---|---|
Na8(NiO2)9 (mp-765671) | 0.5792 | 0.046 | 3 |
Li5(NbS2)7 (mp-767171) | 0.4569 | 0.000 | 3 |
Li2(TaS2)3 (mp-755664) | 0.5710 | 0.000 | 3 |
Ca3(TiS2)4 (mvc-16041) | 0.3898 | 0.147 | 3 |
Ca7(TiS2)8 (mvc-16032) | 0.3932 | 0.206 | 3 |
Na5Li3Ti5O14 (mp-761849) | 0.5881 | 0.041 | 4 |
Na5Li3Ti5O14 (mp-774609) | 0.5751 | 0.020 | 4 |
Li3Co3NiO8 (mp-764017) | 0.6390 | 0.108 | 4 |
Li3TiFe3O8 (mp-764006) | 0.6331 | 0.349 | 4 |
Na3LiWO5 (mp-566232) | 0.6135 | 0.000 | 4 |
Cr7Se8 (mp-696673) | 0.6395 | 0.065 | 2 |
Ti9S10 (mp-673637) | 0.6016 | 0.039 | 2 |
Ti19Se20 (mp-32630) | 0.2335 | 0.047 | 2 |
Hf23Se25 (mp-32873) | 0.6107 | 0.000 | 2 |
Ti9O8 (mp-32544) | 0.5900 | 0.162 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.7011 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv N |
Final Energy/Atom-9.9032 eV |
Corrected Energy-613.9962 eV
-613.9962 eV = -613.9962 eV (uncorrected energy)
|
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)