Final Magnetic Moment10.000 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-2.303 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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 ToFeCO3 + NiCO3 + Li3PO4 |
Band Gap3.600 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 64.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 192.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 80.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 174.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 99.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 256.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 216.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 192.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 80.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 160.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 320.5 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 231.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 241.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 261.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 87.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 320.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.1 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 241.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 256.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 324.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 256.4 |
BN (mp-984) | <1 1 1> | <1 1 1> | 240.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 261.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 249.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 166.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 270.0 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 270.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 192.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 216.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 108.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 270.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 192.3 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 241.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 320.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 320.5 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 87.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 249.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 216.0 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 160.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 216.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 87.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 320.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 324.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 174.1 |
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 |
---|---|---|---|
Li3Fe3(BO3)4 (mp-767662) | 0.6623 | 0.362 | 4 |
Li3Si2Bi3O10 (mp-757200) | 0.7160 | 0.053 | 4 |
Li9V12Te7O48 (mp-849282) | 0.6986 | 0.057 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.7169 | 0.002 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.7173 | 0.092 | 4 |
Li3VPCO7 (mp-861720) | 0.2053 | 0.277 | 5 |
Li3CoPCO7 (mp-767912) | 0.1538 | 0.173 | 5 |
Li3VPCO7 (mp-767894) | 0.1238 | 0.153 | 5 |
Li3NiPCO7 (mp-767883) | 0.1193 | 0.096 | 5 |
Li3VPCO7 (mp-767879) | 0.1948 | 0.172 | 5 |
Li12CoNi3P4(CO7)4 (mp-767857) | 0.1011 | 0.036 | 6 |
Li12Co3NiP4(CO7)4 (mp-767750) | 0.1017 | 0.039 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.0898 | 0.132 | 6 |
Li6CoNiP2(CO7)2 (mp-767291) | 0.0840 | 0.038 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.0606 | 0.041 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv P C O |
Final Energy/Atom-6.4750 eV |
Corrected Energy-365.5881 eV
-365.5881 eV = -336.6989 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 9.2250 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)