Final Magnetic Moment1.000 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-2.371 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 |
Band Gap0.491 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 288.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 229.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 256.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 198.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 264.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 192.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 156.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 160.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 285.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 229.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 285.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 195.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 192.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 96.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 195.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 256.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 285.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 261.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 288.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 264.5 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 231.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 287.3 |
InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 215.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 229.8 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 248.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 240.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.7 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 248.8 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 323.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 320.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 288.7 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 277.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 261.4 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 231.2 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 215.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 277.4 |
Te2W (mp-22693) | <1 0 0> | <1 -1 0> | 295.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 277.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 306.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 231.2 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 311.0 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 311.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 313.7 |
TePb (mp-19717) | <1 0 0> | <1 -1 0> | 177.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 -1> | 277.4 |
Te2Mo (mp-602) | <1 1 0> | <1 -1 0> | 295.6 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 1> | 311.0 |
Ag (mp-124) | <1 0 0> | <1 -1 0> | 177.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 261.4 |
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 |
---|---|---|---|
Na2V2O5 (mp-780306) | 0.5207 | 0.141 | 3 |
Na2Ti2O5 (mp-760979) | 0.4980 | 0.031 | 3 |
Fe3(PO4)2 (mp-636647) | 0.5359 | 0.000 | 3 |
Cu2PO4 (mp-17281) | 0.5278 | 0.002 | 3 |
Zn3(PO4)2 (mp-553958) | 0.5057 | 0.026 | 3 |
LiCuPO4 (mp-758497) | 0.4108 | 0.081 | 4 |
MgSbAsO5 (mvc-5650) | 0.4163 | 0.142 | 4 |
Li2CrP2O7 (mp-761383) | 0.3060 | 0.031 | 4 |
LiFePO4 (mp-765963) | 0.3859 | 0.481 | 4 |
LiNiPO4 (mp-762160) | 0.3890 | 0.186 | 4 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.5965 | 0.043 | 5 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.5980 | 0.004 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.6098 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.6207 | 0.033 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.6030 | 0.043 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.4099 eV |
Corrected Energy-163.6687 eV
-163.6687 eV = -153.8366 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
|
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)