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-2.504 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.005 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 289.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 173.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 289.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 101.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 289.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 201.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 201.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 173.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 201.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 57.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 261.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 289.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 216.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 57.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 101.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 87.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 289.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 289.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 216.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 289.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 231.6 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 216.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 289.5 |
C (mp-66) | <1 1 0> | <1 0 1> | 108.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 173.7 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 101.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 261.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 57.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 216.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 173.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 216.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 261.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 216.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 115.8 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 173.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 173.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 216.7 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 289.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 87.3 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 57.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 289.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 201.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 173.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 173.7 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 289.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 173.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 261.8 |
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 |
---|---|---|---|
Na4V2O7 (mp-648893) | 0.7179 | 0.005 | 3 |
Na2Ge2O5 (mp-780053) | 0.7187 | 0.020 | 3 |
Na4P2O7 (mp-27579) | 0.5877 | 0.000 | 3 |
Na6Ti2O7 (mp-777423) | 0.7070 | 0.020 | 3 |
Na4Fe2O5 (mp-19396) | 0.7235 | 0.756 | 3 |
Li2Mn3Si3O10 (mp-767709) | 0.4472 | 0.016 | 4 |
Li2V3Si3O10 (mp-767778) | 0.5131 | 0.176 | 4 |
Li2Fe3Si3O10 (mp-761644) | 0.4337 | 0.434 | 4 |
Li2Cr3Si3O10 (mp-761642) | 0.4886 | 0.368 | 4 |
Na2Ca3Si3O10 (mp-556679) | 0.4102 | 0.000 | 4 |
Li5MnP2(O4F)2 (mp-762699) | 0.6811 | 0.036 | 5 |
Li7MnP4O14F (mp-762708) | 0.6581 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.6584 | 0.126 | 5 |
CuAg7As4ClO14 (mp-653450) | 0.6793 | 0.015 | 5 |
Li2TiPO4F (mp-25401) | 0.6538 | 0.322 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cd Si O |
Final Energy/Atom-6.0636 eV |
Corrected Energy-232.0283 eV
Uncorrected energy = -218.2883 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -232.0283 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)