Final Magnetic Moment8.032 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.680 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. |
Density3.38 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | <0 1 1> | 212.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 341.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 234.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 292.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 283.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 341.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 341.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 341.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 142.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 292.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 243.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 341.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 146.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 292.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 106.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 142.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 292.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 117.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 234.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 142.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 212.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 189.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 212.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 117.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 212.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 292.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 341.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 48.8 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 212.7 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 234.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 243.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 97.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 341.4 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 146.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 106.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 341.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 146.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 243.9 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 212.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 292.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 341.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 234.2 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.5312 | 0.067 | 3 |
Mg3(PO6)2 (mp-867981) | 0.6016 | 0.555 | 3 |
CrPO4 (mp-767021) | 0.5754 | 0.064 | 3 |
MgCrO4 (mp-540704) | 0.6120 | 0.902 | 3 |
V6P7O24 (mp-32423) | 0.6126 | 0.036 | 3 |
CaCr2P2O9 (mvc-10056) | 0.2121 | 0.002 | 4 |
CaV2P2O9 (mvc-13220) | 0.2463 | 0.010 | 4 |
CaNi2P2O9 (mvc-8428) | 0.2069 | 0.074 | 4 |
CaV2P2O9 (mp-25793) | 0.2488 | 0.010 | 4 |
NaMn2P2O9 (mp-1099034) | 0.2215 | 0.471 | 4 |
MgMnNiP2O9 (mvc-8274) | 0.2888 | 0.242 | 5 |
MgFeNiP2O9 (mvc-8280) | 0.3000 | 0.093 | 5 |
CaMnNiP2O9 (mvc-8276) | 0.2011 | 0.140 | 5 |
CaFeNiP2O9 (mvc-8266) | 0.2332 | 0.041 | 5 |
CaNiMoP2O9 (mvc-8734) | 0.2896 | 0.242 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5685 | 0.173 | 6 |
LiMnVP2(HO5)2 (mp-765378) | 0.6677 | 0.046 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.6672 | 0.045 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6050 | 0.114 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6481 | 0.081 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv P O |
Final Energy/Atom-7.3990 eV |
Corrected Energy-453.0738 eV
-453.0738 eV = -414.3445 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 13.4468 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)