Final Magnetic Moment10.994 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-2.311 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + NiCO3 + Li3PO4 |
Band Gap2.778 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 262.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 192.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 250.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 80.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 321.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 175.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 216.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 175.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 192.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 242.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 80.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 321.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 160.6 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 231.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 257.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 262.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 321.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 175.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 128.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 250.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 257.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 324.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 257.1 |
BN (mp-984) | <1 1 1> | <1 1 1> | 242.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 270.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 216.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 167.1 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 270.3 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 240.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 250.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 192.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 108.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 270.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 192.8 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 87.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 216.3 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 160.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 321.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 324.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 175.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 321.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 321.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 270.3 |
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) | 0.7444 | 0.040 | 3 |
Ca3ReN4 (mp-1030245) | 0.7466 | 0.000 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.6534 | 0.362 | 4 |
Li3Si2Bi3O10 (mp-757200) | 0.7277 | 0.053 | 4 |
Li9V12Te7O48 (mp-849282) | 0.7198 | 0.057 | 4 |
MgMnPO5 (mvc-3301) | 0.7414 | 0.050 | 4 |
Li3CoPCO7 (mp-767912) | 0.2111 | 0.173 | 5 |
Li3CoPCO7 (mp-767911) | 0.2195 | 0.047 | 5 |
Li3VPCO7 (mp-767894) | 0.1734 | 0.153 | 5 |
Li3NiPCO7 (mp-767883) | 0.1816 | 0.096 | 5 |
Li3NiPCO7 (mp-25612) | 0.1947 | 0.037 | 5 |
Li12CoNi3P4(CO7)4 (mp-767857) | 0.0798 | 0.036 | 6 |
Li12FeNi3P4(CO7)4 (mp-767731) | 0.1017 | 0.036 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.0672 | 0.132 | 6 |
Li6CoNiP2(CO7)2 (mp-767291) | 0.0639 | 0.038 | 6 |
Li6VFeP2(CO7)2 (mp-767284) | 0.1001 | 0.055 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Co Ni_pv P C O |
Final Energy/Atom-6.5354 eV |
Corrected Energy-367.2890 eV
-367.2890 eV = -339.8389 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 7.7860 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)