Final Magnetic Moment1.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.803 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3(PO4)2 + PH3O4 + H2O |
Band Gap2.466 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 271.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 125.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 271.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 53.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 194.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 268.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 214.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 214.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 194.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 268.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 144.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 261.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 53.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 310.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 322.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 285.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 214.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 214.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 217.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 285.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 72.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 289.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 217.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 331.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 161.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 261.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 217.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 217.4 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 194.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 72.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.7 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 144.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 125.1 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 289.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 261.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 271.8 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 331.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 265.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 161.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 271.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 310.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 87.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 322.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 87.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 161.0 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.6469 | 0.067 | 3 |
Mg3(PO6)2 (mp-867981) | 0.6274 | 0.555 | 3 |
CrPO4 (mp-767021) | 0.6235 | 0.064 | 3 |
As3(HO2)5 (mp-27404) | 0.6629 | 0.000 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.6401 | 0.300 | 3 |
CoP4(H5O8)2 (mp-743783) | 0.3682 | 0.000 | 4 |
AlP2H5O9 (mp-721876) | 0.3510 | 0.016 | 4 |
ZnAs4(HO2)8 (mp-695793) | 0.4017 | 0.104 | 4 |
MnP2(H4O5)2 (mp-745106) | 0.1501 | 0.000 | 4 |
NiP2(H4O5)2 (mp-542954) | 0.1148 | 0.024 | 4 |
Cr19O48 (mp-850874) | 0.7242 | 0.167 | 2 |
Rb2MgH12(SeO7)2 (mp-780006) | 0.3831 | 0.000 | 5 |
Cs2ZnH12(SO7)2 (mp-779814) | 0.3928 | 0.000 | 5 |
Rb2ZnH12(SO7)2 (mp-24112) | 0.3918 | 0.000 | 5 |
Rb2CoH12(SO7)2 (mp-25734) | 0.3660 | 0.001 | 5 |
Rb2NiH12(SO7)2 (mp-25782) | 0.3811 | 0.000 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.6505 | 0.024 | 6 |
InBP2H5NO9 (mp-752709) | 0.6478 | 0.000 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6518 | 0.000 | 6 |
CsKTeH6SO10 (mp-559375) | 0.6246 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6378 | 0.052 | 6 |
Ca2AlH8S2Cl(O6F)2 (mp-643446) | 0.6861 | 0.001 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7002 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P H O |
Final Energy/Atom-5.8238 eV |
Corrected Energy-261.6172 eV
Uncorrected energy = -244.6012 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -261.6172 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)