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-1.777 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.562 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 102.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 157.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 114.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 251.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 176.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 102.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 204.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 262.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 114.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 263.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 114.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 228.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 251.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 88.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 262.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 251.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 210.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 102.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 314.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 263.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 262.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 144.0 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 263.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 262.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 251.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 125.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 157.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 105.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 228.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 228.0 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 251.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 144.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 263.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 228.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 262.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 228.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 262.4 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 105.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 314.9 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 251.0 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 251.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 262.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 210.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 262.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 157.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 251.0 |
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 |
---|---|---|---|
V2SiO4 (mp-772381) | 0.1699 | 0.000 | 3 |
Na2ZnBr4 (mp-28830) | 0.1352 | 0.000 | 3 |
Co2SiO4 (mp-25474) | 0.1692 | 0.000 | 3 |
Na2CoCl4 (mp-27402) | 0.1040 | 0.098 | 3 |
Na2ZnCl4 (mp-616461) | 0.1652 | 0.000 | 3 |
LiMnVO4 (mp-775199) | 0.2041 | 0.012 | 4 |
LiNiPO4 (mp-25614) | 0.2344 | 0.000 | 4 |
LiInSiO4 (mp-7205) | 0.1755 | 0.000 | 4 |
LiTmSiO4 (mp-15066) | 0.1763 | 0.000 | 4 |
Mg7Fe(SiO4)4 (mp-1094131) | 0.2245 | 0.067 | 4 |
Cr3N4 (mp-1014379) | 0.4767 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.4604 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3451 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.4837 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.4863 | 0.781 | 2 |
Li4FeNi3(PO4)4 (mp-767739) | 0.2453 | 0.158 | 5 |
Li4Co3Ni(PO4)4 (mp-770952) | 0.2451 | 0.032 | 5 |
Li4VNi3(PO4)4 (mp-761403) | 0.2452 | 0.029 | 5 |
Li2VNi(PO4)2 (mp-761302) | 0.2436 | 0.054 | 5 |
Li4CoNi3(PO4)4 (mp-853138) | 0.2382 | 0.013 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.3251 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.3252 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.3224 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.3199 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.3123 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ge_d S |
Final Energy/Atom-4.9925 eV |
Corrected Energy-147.8373 eV
Uncorrected energy = -139.7893 eV
Composition-based energy adjustment (-0.503 eV/atom x 16.0 atoms) = -8.0480 eV
Corrected energy = -147.8373 eV
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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)