Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.172 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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 ToNiCO3 + Li3PO4 |
Band Gap3.358 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 119.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 271.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 305.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 154.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 232.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 171.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 325.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 77.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 171.5 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 77.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 54.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 154.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 325.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 122.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 171.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 244.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 257.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 257.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 305.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 325.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 271.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 244.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 216.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 108.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 216.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 238.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 183.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 271.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 165.9 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 154.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 244.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 271.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 162.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 171.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 183.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 165.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 309.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 271.2 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 206.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 244.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 216.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 305.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 309.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 257.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 216.9 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 257.2 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 232.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 216.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 325.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 216.9 |
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 |
---|---|---|---|
GaBi25O39 (mp-849761) | 0.7314 | 0.021 | 3 |
FeBi25O39 (mp-761437) | 0.7355 | 0.025 | 3 |
Zn(Bi19O30)2 (mp-773918) | 0.7069 | 0.029 | 3 |
Li6B4O9 (mp-1020024) | 0.7478 | 0.000 | 3 |
Zn(Bi19O30)2 (mp-685869) | 0.7434 | 0.040 | 3 |
LiCu3(CO3)3 (mp-758505) | 0.6386 | 0.089 | 4 |
LiCdBO3 (mp-6126) | 0.6505 | 0.000 | 4 |
NaLiCO3 (mp-559533) | 0.6351 | 0.000 | 4 |
NaLiCO3 (mp-557375) | 0.5828 | 0.000 | 4 |
NaLiCO3 (mp-556783) | 0.5624 | 0.000 | 4 |
Bi19O30 (mp-773884) | 0.7157 | 0.050 | 2 |
Li3CoPCO7 (mp-775230) | 0.1759 | 0.068 | 5 |
Li3NiPCO7 (mp-767326) | 0.1786 | 0.073 | 5 |
Li3CoPCO7 (mp-767905) | 0.1971 | 0.150 | 5 |
Li3CoPCO7 (mp-767902) | 0.1773 | 0.126 | 5 |
Li3NiPCO7 (mp-767867) | 0.0913 | 0.119 | 5 |
NaLi5Mn2P2(CO7)2 (mp-773634) | 0.5675 | 0.063 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773539) | 0.5589 | 0.229 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773931) | 0.5362 | 0.068 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773772) | 0.5165 | 0.067 | 6 |
NaLi5Mn2P2(CO7)2 (mp-774181) | 0.5613 | 0.200 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P C O |
Final Energy/Atom-6.3026 eV |
Corrected Energy-357.1347 eV
Uncorrected energy = -327.7347 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -357.1347 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)