Final Magnetic Moment5.500 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.562 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density4.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3(AsO4)2 |
Band Gap1.763 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 308.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 289.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 205.1 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 185.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 173.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 173.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 173.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 308.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 231.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 239.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 229.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 205.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 246.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 205.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 135.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 61.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 308.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 308.5 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 114.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 231.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 246.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 173.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 289.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 231.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 289.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 205.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 102.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 114.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 173.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 185.1 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 239.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 -1> | 229.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 253.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 205.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 185.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 173.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 289.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 241.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 114.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 308.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 253.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 308.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 308.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 246.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 289.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.9 |
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 |
---|---|---|---|
Mg3V2O8 (mvc-11986) | 0.3564 | 0.019 | 3 |
Li2Mn3F8 (mp-763187) | 0.3264 | 0.032 | 3 |
Al2SiO5 (mp-5065) | 0.3234 | 0.019 | 3 |
Ni3(PO4)2 (mp-25712) | 0.3582 | 0.000 | 3 |
Ni3(AsO4)2 (mp-19519) | 0.0852 | 0.044 | 3 |
Li2Mn(PO4)2 (mp-761601) | 0.4374 | 0.005 | 4 |
LiV2(PO4)2 (mp-767232) | 0.4299 | 0.013 | 4 |
Fe2Ni(PO4)2 (mp-19609) | 0.4293 | 0.397 | 4 |
MgCo(GeO3)2 (mvc-8349) | 0.4145 | 0.000 | 4 |
MgCr(GeO3)2 (mvc-8398) | 0.4300 | 0.674 | 4 |
Fe21O32 (mp-698578) | 0.5289 | 0.195 | 2 |
Fe43O64 (mp-705779) | 0.5456 | 0.120 | 2 |
Fe5O8 (mp-543082) | 0.4538 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.5425 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.5641 | 0.000 | 2 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.6210 | 0.022 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.5999 | 0.131 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.5877 | 0.219 | 5 |
LiAlPO4F (mp-41795) | 0.6127 | 0.009 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6095 | 0.000 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5648 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co As O |
Final Energy/Atom-6.0996 eV |
Corrected Energy-362.1389 eV
-362.1389 eV = -317.1776 eV (uncorrected energy) - 22.4880 eV (MP Advanced Correction) - 22.4733 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)