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-2.740 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. |
Density3.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.411 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 0 1> | 212.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 333.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 333.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 30.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 212.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 333.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 60.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 246.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 211.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 151.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 211.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 212.3 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 87.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 240.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 282.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 303.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 246.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 212.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 212.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 333.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 240.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 303.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 211.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 333.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 207.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 303.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 303.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 207.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 311.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 242.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 259.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 164.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 300.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 318.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 240.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 191.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 259.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 151.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 155.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 273.0 |
BN (mp-984) | <1 1 1> | <1 1 1> | 262.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 318.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 91.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 254.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 300.5 |
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 |
---|---|---|---|
Mn2GeS4 (mp-621925) | 0.2070 | 0.014 | 3 |
Ca2SnS4 (mp-866503) | 0.1985 | 0.000 | 3 |
Be(FeO2)2 (mp-770566) | 0.1988 | 0.050 | 3 |
Mn2GeO4 (mp-25701) | 0.1819 | 0.000 | 3 |
BeAl2O4 (mp-3081) | 0.1267 | 0.000 | 3 |
CaYbInS4 (mp-541277) | 0.2093 | 0.166 | 4 |
LiNiAsO4 (mp-25613) | 0.2570 | 0.000 | 4 |
LiScGeO4 (mp-504948) | 0.2767 | 0.008 | 4 |
LiInGeO4 (mp-17854) | 0.1929 | 0.000 | 4 |
CaYbInSe4 (mp-541276) | 0.2603 | 0.159 | 4 |
Si3N4 (mp-641539) | 0.2529 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3042 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.4126 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.2293 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.4145 | 0.060 | 2 |
Li4Ti3Ni2Sn3O16 (mp-767702) | 0.2907 | 0.109 | 5 |
Li4Mn3Cr3(SnO8)2 (mp-776805) | 0.3076 | 0.010 | 5 |
Li4V3Fe3(SnO8)2 (mp-776806) | 0.3076 | 0.022 | 5 |
Li4V3Ni2Sn3O16 (mp-777392) | 0.3061 | 0.081 | 5 |
Li4Nb3V3Cr2O16 (mp-761458) | 0.2950 | 0.170 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.5971 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5871 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5875 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5922 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.5941 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ge_d O |
Final Energy/Atom-6.2818 eV |
Corrected Energy-187.1265 eV
-187.1265 eV = -175.8899 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)