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-2.517 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSb(PO3)4 |
Band Gap4.122 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 107.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 107.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 150.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 203.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 271.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 214.8 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 107.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 90.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 271.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 107.4 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 271.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 214.8 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 214.8 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 271.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 271.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 271.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 271.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 271.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 107.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 271.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 90.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 271.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 271.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 271.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 107.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 271.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 271.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 271.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 271.2 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 107.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 271.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 90.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 107.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 271.2 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 170.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 203.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 271.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 107.4 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 271.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 271.2 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 271.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 -1> | 203.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 90.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 271.2 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 107.4 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 271.2 |
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 |
---|---|---|---|
Fe(PO3)2 (mp-649683) | 0.1909 | 0.218 | 3 |
Mg(PO3)2 (mp-18620) | 0.2083 | 0.000 | 3 |
Mn(PO3)2 (mp-558444) | 0.1417 | 0.000 | 3 |
Co(PO3)2 (mp-547237) | 0.2261 | 0.064 | 3 |
Mn(PO3)2 (mp-629738) | 0.1420 | 0.000 | 3 |
LiSn(PO3)4 (mp-757806) | 0.1655 | 0.057 | 4 |
CaTi(PO3)4 (mvc-1742) | 0.1743 | 0.150 | 4 |
CaMn(PO3)4 (mvc-2200) | 0.1949 | 0.135 | 4 |
CaCo(PO3)4 (mvc-2203) | 0.1916 | 0.032 | 4 |
CaFe(PO3)4 (mvc-2215) | 0.1654 | 0.072 | 4 |
Cr19O48 (mp-850874) | 0.7410 | 0.167 | 2 |
Cr5O12 (mp-19575) | 0.7116 | 0.142 | 2 |
LiNbCo3(PO4)6 (mp-764445) | 0.4998 | 0.061 | 5 |
LiCo3Sb(PO4)6 (mp-764378) | 0.4781 | 0.084 | 5 |
Li2CoSn3(PO4)6 (mp-770199) | 0.4999 | 0.036 | 5 |
VNi3Sb2(PO4)6 (mp-761810) | 0.4941 | 0.095 | 5 |
LiSn3Sb(PO4)6 (mp-761694) | 0.4736 | 0.007 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4731 | 0.003 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6115 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5459 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5892 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6102 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P O |
Final Energy/Atom-6.8854 eV |
Corrected Energy-264.3641 eV
Uncorrected energy = -247.8761 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -264.3641 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)