Final Magnetic Moment0.976 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-2.587 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2P2O7 + Ca2P2O7 |
Band Gap0.011 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) | <1 0 0> | <0 1 1> | 269.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 123.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 246.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 245.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 245.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 102.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 204.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 163.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 79.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 269.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 179.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 195.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 326.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 79.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 318.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 79.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 163.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 326.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 245.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 163.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 326.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 245.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 261.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 245.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 238.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 125.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 307.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 195.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 245.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 326.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 246.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 269.0 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 269.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 159.1 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 245.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 184.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 238.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 125.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 238.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 81.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 179.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 163.9 |
C (mp-66) | <1 0 0> | <1 0 -1> | 318.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 163.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 318.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 326.3 |
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 |
---|---|---|---|
Sn2P2O7 (mp-768330) | 0.5452 | 0.079 | 3 |
Sn6P7O24 (mp-684053) | 0.5026 | 0.086 | 3 |
CdSiO3 (mp-560560) | 0.5408 | 0.000 | 3 |
Si2Sn2O7 (mp-769046) | 0.5641 | 0.086 | 3 |
Cr6P7O24 (mp-705405) | 0.5250 | 0.021 | 3 |
LiUAsO6 (mp-558717) | 0.4405 | 0.010 | 4 |
CaCoP2O7 (mvc-1301) | 0.3767 | 0.022 | 4 |
CaNiP2O7 (mvc-1313) | 0.3782 | 0.083 | 4 |
CaFeP2O7 (mvc-1360) | 0.3131 | 0.185 | 4 |
CaCrP2O7 (mvc-1338) | 0.3497 | 0.171 | 4 |
KCu3Ag(MoO4)4 (mp-699550) | 0.6118 | 0.019 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.5981 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.6094 | 0.030 | 5 |
CaNiSbP2O9 (mvc-8629) | 0.5642 | 0.075 | 5 |
CaNiBiP2O9 (mvc-8742) | 0.6017 | 0.065 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.7333 | 0.046 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.7413 | 1.367 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.7367 | 0.075 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6980 | 0.072 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7237 | 0.081 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cu_pv P O |
Final Energy/Atom-6.8283 eV |
Corrected Energy-320.1098 eV
-320.1098 eV = -300.4457 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)