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-0.828 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. |
Density5.62 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 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 192.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 321.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 321.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 109.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 257.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 257.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 321.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 193.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 321.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 321.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 257.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 192.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 272.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 321.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 272.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 193.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 272.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 257.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 141.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 272.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 193.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 193.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 257.4 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 218.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 321.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 257.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 190.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 141.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 257.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 109.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 193.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 192.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 193.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 193.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 190.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 141.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 128.5 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 190.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 109.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 321.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 -1> | 126.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 192.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 321.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 64.3 |
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 |
---|---|---|---|
LaWN3 (mp-989633) | 0.1896 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.1940 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.4346 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.3889 | 0.000 | 3 |
LaCrN3 (mp-989612) | 0.3658 | 0.000 | 3 |
NaSc(GeO3)2 (mp-8054) | 0.4553 | 0.000 | 4 |
CaCr(SiO3)2 (mvc-5117) | 0.4679 | 0.040 | 4 |
NaIn(SiO3)2 (mp-6333) | 0.4360 | 0.000 | 4 |
NaSc(SiO3)2 (mp-7074) | 0.4191 | 0.000 | 4 |
NaFe(SiO3)2 (mp-565601) | 0.4577 | 0.000 | 4 |
Na3Li2Fe5(SiO3)10 (mp-775329) | 0.4593 | 0.010 | 5 |
Na5LiFe6(SiO3)12 (mp-767564) | 0.4399 | 0.182 | 5 |
NaLiFe2(SiO3)4 (mp-853133) | 0.4714 | 0.198 | 5 |
CaScAlSiO6 (mp-39167) | 0.3903 | 0.000 | 5 |
Na9LiFe10(SiO3)20 (mp-775304) | 0.4529 | 0.003 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.5816 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.5466 | 0.029 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.5159 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.5337 | 0.025 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.5843 | 0.034 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Tc_pv N |
Final Energy/Atom-8.6592 eV |
Corrected Energy-173.1847 eV
-173.1847 eV = -173.1847 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)