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-2.863 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.474 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 217.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 144.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 144.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 217.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 144.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 72.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 283.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 217.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 131.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 289.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 262.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 283.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 283.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 283.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 283.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 217.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 131.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 283.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 217.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 289.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 217.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 283.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 217.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 94.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 131.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 289.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 217.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 72.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 262.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 289.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 283.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 72.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 217.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 289.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 283.8 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 283.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 238.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 217.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 217.2 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 283.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 144.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 217.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 283.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 289.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 144.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 283.8 |
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 |
---|---|---|---|
Mo2P2O9 (mvc-10108) | 0.7296 | 0.147 | 3 |
P2W2O9 (mvc-10117) | 0.7296 | 0.071 | 3 |
Ni2P2O9 (mvc-9066) | 0.7207 | 0.367 | 3 |
Fe2P2O9 (mvc-10164) | 0.7352 | 0.335 | 3 |
Cr2P2O9 (mvc-10120) | 0.7449 | 0.194 | 3 |
CoP4(H5O8)2 (mp-743783) | 0.6247 | 0.000 | 4 |
AgAs3H2O9 (mp-985701) | 0.5934 | 0.000 | 4 |
MnH4(SO5)2 (mp-772663) | 0.6514 | 0.089 | 4 |
VP3(HO5)2 (mp-540982) | 0.6166 | 0.016 | 4 |
GaP3(HO5)2 (mp-24465) | 0.6097 | 0.000 | 4 |
Rb2MgH12(SeO7)2 (mp-780006) | 0.5924 | 0.000 | 5 |
K2Co3P4(HO4)4 (mp-746692) | 0.5958 | 0.188 | 5 |
K2ZrSi3(HO5)2 (mp-720643) | 0.2330 | 0.000 | 5 |
Cs2ZnH12(SeO7)2 (mp-779742) | 0.5774 | 0.000 | 5 |
Cs2MgH12(SeO7)2 (mp-779875) | 0.6024 | 0.000 | 5 |
RbLiMnP3HO10 (mp-763847) | 0.6490 | 0.014 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.5520 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ti_pv Si H O |
Final Energy/Atom-7.0477 eV |
Corrected Energy-535.5278 eV
-535.5278 eV = -507.4362 eV (uncorrected energy) - 28.0916 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)