Final Magnetic Moment3.001 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-2.244 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3CoPCO7 |
Band Gap2.845 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 [4] |
HallP 2yb |
Point Group2 |
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 0 1> | 245.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 70.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 296.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 239.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 245.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 178.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 105.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 334.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 59.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 178.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 351.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 178.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 239.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 229.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 178.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 35.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 316.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 59.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 297.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 334.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 229.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 239.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 229.0 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 143.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 210.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 178.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 105.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 178.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 252.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 239.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 229.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 351.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 178.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 178.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 245.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 140.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 316.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 316.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 316.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 305.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 175.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 287.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 351.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 316.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 351.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 175.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 119.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 143.5 |
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 |
---|---|---|---|
Zn3(PO4)2 (mp-972439) | 0.6348 | 0.040 | 3 |
Hg2SeO5 (mp-30123) | 0.7460 | 0.000 | 3 |
Na2Ge2O5 (mp-772811) | 0.7392 | 0.019 | 3 |
Mn3(PO4)2 (mp-565657) | 0.6649 | 0.005 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.6708 | 0.362 | 4 |
Li9V12Te7O48 (mp-849282) | 0.5728 | 0.057 | 4 |
V2Zn(PO4)2 (mvc-10167) | 0.6671 | 0.075 | 4 |
MgMnPO5 (mvc-3301) | 0.6267 | 0.050 | 4 |
Mn2AsHO5 (mp-766716) | 0.6196 | 0.014 | 4 |
Na3FePCO7 (mp-771600) | 0.1746 | 0.000 | 5 |
Na3CrPCO7 (mp-771590) | 0.2723 | 0.032 | 5 |
Na3ZnPCO7 (mp-771264) | 0.1260 | 0.011 | 5 |
Na3MnPCO7 (mp-771385) | 0.1856 | 0.009 | 5 |
Na3MgPCO7 (mp-771336) | 0.0808 | 0.024 | 5 |
Li12Fe3NiP4(CO7)4 (mp-767852) | 0.3948 | 0.166 | 6 |
Li12MnCo3P4(CO7)4 (mp-767749) | 0.3981 | 0.044 | 6 |
Li12VFe3P4(CO7)4 (mp-767730) | 0.3951 | 0.047 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.3933 | 0.132 | 6 |
Li6CoNiP2(CO7)2 (mp-767291) | 0.4011 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co P C O |
Final Energy/Atom-6.3627 eV |
Corrected Energy-179.0114 eV
-179.0114 eV = -165.4313 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.7480 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)