Final Magnetic Moment19.000 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-2.297 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2P2O7 + CoP4O11 + CoPO4 |
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 MauguinP21/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 226.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 139.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 226.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 226.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 355.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 226.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 194.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 161.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 161.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 161.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 226.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 323.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 258.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 323.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 258.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 355.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 355.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 355.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 226.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 226.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 226.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 355.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 355.8 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 189.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 355.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 291.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 258.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 291.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 291.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 161.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 226.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 161.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 161.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 129.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 291.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 226.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 291.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 355.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 291.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 355.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 226.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 129.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 139.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 355.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 323.5 |
Al (mp-134) | <1 1 1> | <0 1 0> | 291.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 355.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 226.4 |
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 |
---|---|---|---|
Mn6P7O24 (mp-704266) | 0.1019 | 0.003 | 3 |
V2P2O9 (mp-578793) | 0.4294 | 0.093 | 3 |
V6P7O24 (mp-32423) | 0.2336 | 0.036 | 3 |
Ni6P7O24 (mp-705425) | 0.2559 | 0.009 | 3 |
Cr6P7O24 (mp-705405) | 0.2722 | 0.021 | 3 |
LiV6P7O24 (mp-504315) | 0.3480 | 0.204 | 4 |
KMn6P7O24 (mp-19562) | 0.3572 | 0.000 | 4 |
NaMn6P7O24 (mp-19564) | 0.2321 | 0.000 | 4 |
Mn6AgP7O24 (mp-19589) | 0.2423 | 0.000 | 4 |
LiCo6P7O24 (mp-705369) | 0.3547 | 0.007 | 4 |
Cr19O48 (mp-850874) | 0.7376 | 0.167 | 2 |
MnFeCo(PO4)3 (mp-764383) | 0.4977 | 0.039 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.4719 | 0.058 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.5079 | 0.025 | 5 |
Li2Ti4Co(AsO5)4 (mp-744463) | 0.5220 | 0.072 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.4919 | 0.030 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6897 | 0.046 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6330 | 0.020 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6572 | 0.075 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6415 | 0.072 | 6 |
Ca2Al2FeSi3HO13 (mp-743780) | 0.6489 | 0.091 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6862 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P O |
Final Energy/Atom-6.9235 eV |
Corrected Energy-568.5364 eV
-568.5364 eV = -512.3385 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 22.4880 eV (MP Advanced 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)