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-2.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3(AsO4)2 |
Band Gap2.643 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 215.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 70.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 95.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 280.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 118.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 210.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 95.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 95.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 152.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 259.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 254.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 152.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 280.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 215.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 152.5 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 203.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 285.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 152.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 203.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 305.0 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 257.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 254.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 280.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 280.1 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 118.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 305.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 190.0 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 236.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 259.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 215.5 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 101.7 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 107.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 50.8 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 254.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 236.1 |
C (mp-66) | <1 1 0> | <1 0 1> | 236.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 280.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 280.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 280.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 152.5 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 305.0 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 254.2 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 50.8 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 254.2 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 50.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 280.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 190.0 |
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 |
---|---|---|---|
V2Zn3O8 (mp-19582) | 0.1252 | 0.031 | 3 |
V2Co3O8 (mp-540833) | 0.1486 | 0.013 | 3 |
Ni3(AsO4)2 (mp-541143) | 0.1765 | 0.006 | 3 |
Mn3V2O8 (mp-19692) | 0.1466 | 0.000 | 3 |
Mg3V2O8 (mp-19034) | 0.1207 | 0.000 | 3 |
Li2V3O3F5 (mp-764201) | 0.4150 | 0.077 | 4 |
Mg3Si(O2F)2 (mp-558458) | 0.4117 | 0.000 | 4 |
MgCo(GeO3)2 (mvc-8349) | 0.3860 | 0.000 | 4 |
MgFe(GeO3)2 (mvc-8631) | 0.4142 | 0.003 | 4 |
MgCr(GeO3)2 (mvc-8398) | 0.3964 | 0.674 | 4 |
Fe21O32 (mp-698578) | 0.4156 | 0.195 | 2 |
Al2O3 (mp-759943) | 0.4113 | 0.035 | 2 |
Fe43O64 (mp-705779) | 0.4446 | 0.116 | 2 |
Al2O3 (mp-32570) | 0.4070 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.4511 | 0.225 | 2 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.6711 | 0.221 | 5 |
Li10Mg12Fe(PO4)12 (mp-850147) | 0.6260 | 0.003 | 5 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.6842 | 0.067 | 5 |
LiAlPO4F (mp-41795) | 0.5572 | 0.009 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6637 | 0.000 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6047 | 0.008 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv As O |
Final Energy/Atom-6.1382 eV |
Corrected Energy-170.8302 eV
-170.8302 eV = -159.5936 eV (uncorrected energy) - 11.2366 eV (MP Anion 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)