Final Magnetic Moment0.002 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-2.872 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTi4(PO4)6 + Ca2P2O7 + TiO2 + P |
Band Gap0.140 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 250.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 250.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 250.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 263.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 312.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 328.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 250.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 312.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 197.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 312.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 79.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 272.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 166.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 318.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 79.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 166.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 312.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 79.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 166.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 181.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 255.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 328.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 181.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 328.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 250.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 187.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 263.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 208.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 181.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 238.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 312.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 127.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 250.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 328.8 |
Al (mp-134) | <1 0 0> | <0 1 1> | 181.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 255.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 272.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 250.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 250.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 272.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 159.0 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 272.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 238.5 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 250.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 250.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sn2P2O7 (mp-768330) | 0.4276 | 0.079 | 3 |
Mn6P7O24 (mp-504168) | 0.4427 | 0.003 | 3 |
Cr6P7O24 (mp-504359) | 0.4876 | 0.021 | 3 |
Ni6P7O24 (mp-504372) | 0.5492 | 0.009 | 3 |
Ni6P7O24 (mp-705425) | 0.5919 | 0.009 | 3 |
LiTiP2O7 (mp-757673) | 0.4269 | 0.091 | 4 |
CaVP2O7 (mvc-1288) | 0.1038 | 0.193 | 4 |
CaMnP2O7 (mvc-1303) | 0.1851 | 0.021 | 4 |
CaFeP2O7 (mvc-1360) | 0.3789 | 0.185 | 4 |
CaCrP2O7 (mvc-1338) | 0.2663 | 0.171 | 4 |
Li7MnNi3(PO4)6 (mp-780131) | 0.5781 | 0.254 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.6023 | 0.105 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.5523 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.5726 | 0.030 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.5102 | 0.030 | 5 |
LiMnVP2(HO5)2 (mp-765074) | 0.6952 | 0.045 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.6971 | 0.075 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.7018 | 0.072 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.6975 | 0.203 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.7018 | 0.069 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv P O |
Final Energy/Atom-7.4578 eV |
Corrected Energy-347.8062 eV
-347.8062 eV = -328.1421 eV (uncorrected energy) - 19.6641 eV (MP Anion 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)