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-2.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2V2O7 + K3V5O14 + K2MgV2O7 + CuO |
Band Gap0.201 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 MauguinC2/c [15] |
Hall-C 2yc |
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 0 0> | 272.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 241.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 242.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 272.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 181.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 161.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 272.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 241.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 90.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 241.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 90.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 272.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 121.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 272.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 168.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 161.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 90.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 272.5 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 272.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 272.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 241.8 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 272.5 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 90.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 156.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 121.4 |
WS2 (mp-224) | <0 0 1> | <1 1 -1> | 168.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 242.8 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 241.8 |
C (mp-48) | <0 0 1> | <1 0 -1> | 147.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 156.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 156.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 156.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 156.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 272.5 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 272.5 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 241.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 242.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 181.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 156.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 156.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 156.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 272.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 272.5 |
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 |
---|---|---|---|
Li7Mn4P9O32 (mp-761577) | 0.6392 | 0.038 | 4 |
LiNi4(PO4)3 (mp-861137) | 0.6340 | 0.245 | 4 |
Li7Cr4P9O32 (mp-504389) | 0.5881 | 0.016 | 4 |
Li7Fe4P9O32 (mp-540520) | 0.6257 | 0.022 | 4 |
Na3Fe2(MoO4)3 (mp-560526) | 0.6341 | 0.219 | 4 |
Li6MnV3(PO4)6 (mp-764970) | 0.5824 | 0.204 | 5 |
Li6MnV3(PO4)6 (mp-764485) | 0.5786 | 0.114 | 5 |
Li3MnV(PO4)3 (mp-775374) | 0.5870 | 0.143 | 5 |
Li3MnV(PO4)3 (mp-780477) | 0.5520 | 0.241 | 5 |
Li6MnV3(PO4)6 (mp-779407) | 0.5700 | 0.122 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: K_sv Mg_pv V_pv Cu_pv O |
Final Energy/Atom-6.5248 eV |
Corrected Energy-287.6811 eV
Uncorrected energy = -260.9931 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.700 eV/atom x 6.0 atoms) = -10.2000 eV
Corrected energy = -287.6811 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)