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-1.098 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.258 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. |
Density5.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(AgO2)2 |
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 MauguinImma [74] |
Hall-I 2b 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 252.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 252.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 252.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 221.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 231.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 228.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 228.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 274.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 304.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 304.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 252.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 182.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 121.8 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 0> | 252.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 137.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 228.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 228.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 173.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 231.5 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 286.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 274.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 221.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 243.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 243.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 173.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 57.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 173.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 84.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 286.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 57.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 57.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 221.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 168.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 304.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 1> | 228.4 |
C (mp-66) | <1 1 1> | <0 1 0> | 173.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 274.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 243.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 221.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 228.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 221.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 168.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 274.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 289.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 228.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 289.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 228.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 304.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 152.3 |
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 |
---|---|---|---|
Cr(InS2)2 (mp-677093) | 0.1997 | 0.108 | 3 |
Zn2PtO4 (mp-35647) | 0.2125 | 0.000 | 3 |
Zn(BiO2)2 (mvc-6554) | 0.2246 | 0.160 | 3 |
Mg(BiO2)2 (mvc-6512) | 0.2144 | 0.126 | 3 |
In2NiS4 (mp-674493) | 0.1772 | 0.081 | 3 |
LiMnNbO4 (mp-769557) | 0.2556 | 0.080 | 4 |
LiMnSbO4 (mp-773720) | 0.2305 | 0.024 | 4 |
LiFeSbO4 (mp-776869) | 0.2293 | 0.000 | 4 |
LiFeCoO4 (mp-761710) | 0.2583 | 0.014 | 4 |
Li2Fe3CuO8 (mp-771181) | 0.2560 | 0.243 | 4 |
Fe3S4 (mp-850016) | 0.3705 | 0.144 | 2 |
Hf3N4 (mp-755988) | 0.3748 | 0.016 | 2 |
Sn3N4 (mp-16031) | 0.3743 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.3751 | 0.109 | 2 |
Cr3N4 (mp-1014358) | 0.3750 | 0.227 | 2 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.2843 | 0.881 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.2783 | 0.284 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.2789 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.2818 | 0.088 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.2877 | 0.067 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6958 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7007 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7050 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7019 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7034 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag O |
Final Energy/Atom-4.6195 eV |
Corrected Energy-70.2918 eV
-70.2918 eV = -64.6734 eV (uncorrected energy) - 5.6183 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)