Final Magnetic Moment0.057 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.099 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.129 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 + CuO |
Band Gap0.000 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 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 291.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 273.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 256.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 273.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 256.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 227.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 273.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 227.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 291.9 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 318.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 219.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 227.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 328.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 170.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 97.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 227.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 254.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 219.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 293.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 328.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 328.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 97.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 197.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 219.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 219.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 219.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 328.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 291.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 273.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 190.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 197.0 |
BN (mp-984) | <1 1 1> | <1 1 1> | 273.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 190.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 219.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 318.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 293.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 170.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 293.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.4 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-762058) | 0.5596 | 0.031 | 3 |
Li2Ti2O5 (mp-772972) | 0.6092 | 0.051 | 3 |
Zn3(PO4)2 (mp-557920) | 0.5416 | 0.000 | 3 |
Li4P2O7 (mp-1020666) | 0.3755 | 0.620 | 3 |
Cu5(Si2O7)2 (mp-25205) | 0.6167 | 0.115 | 3 |
Li3Fe(PO4)2 (mp-764138) | 0.3834 | 0.180 | 4 |
Li3Fe(PO4)2 (mp-762707) | 0.3566 | 0.215 | 4 |
Li3Fe(PO4)2 (mp-31776) | 0.3377 | 0.027 | 4 |
Li3Ni(PO4)2 (mp-32371) | 0.3668 | 0.085 | 4 |
Li3Co(PO4)2 (mp-31579) | 0.3836 | 0.163 | 4 |
KLiZnP2O7 (mp-554164) | 0.7205 | 0.000 | 5 |
Al12Si12Ag16S5O48 (mp-677726) | 0.7226 | 0.106 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.5663 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.1567 eV |
Corrected Energy-183.6255 eV
-183.6255 eV = -172.3889 eV (uncorrected energy) - 11.2366 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)