Final Magnetic Moment2.923 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-2.213 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2P2O7 + Li2CuP2O7 |
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 [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) | <0 0 1> | <0 0 1> | 125.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 125.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 157.3 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 268.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 314.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 346.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 314.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 346.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 283.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 251.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 251.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 314.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 346.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 314.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 346.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 259.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 283.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 346.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 314.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 220.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 314.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 251.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 251.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 251.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 188.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 314.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 314.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 346.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 268.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 173.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 259.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 283.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 188.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 220.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 220.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 188.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 157.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 259.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 346.0 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 268.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 251.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 125.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 283.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 314.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 283.1 |
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 |
---|---|---|---|
Mn4(SiO3)5 (mvc-12038) | 0.4854 | 0.074 | 3 |
MnSiO3 (mp-565815) | 0.4610 | 0.007 | 3 |
Na2Si3O7 (mp-556198) | 0.4711 | 0.016 | 3 |
Mn2P3O10 (mp-31981) | 0.4106 | 0.030 | 3 |
Cr6P7O24 (mp-705405) | 0.4806 | 0.021 | 3 |
CoCuP2O7 (mp-505200) | 0.4305 | 0.012 | 4 |
LiMnP2O7 (mp-777093) | 0.4068 | 0.174 | 4 |
Li2Cr3(P2O7)2 (mp-697855) | 0.4164 | 0.556 | 4 |
MgCuP2O7 (mvc-6731) | 0.4074 | 0.000 | 4 |
MgCr3(P2O7)2 (mvc-880) | 0.3471 | 0.725 | 4 |
LiCrP2HO7 (mp-779952) | 0.5933 | 0.028 | 5 |
Na3LiMg4(Si2O5)6 (mp-695366) | 0.5593 | 0.710 | 5 |
LiFeP2HO7 (mp-850985) | 0.5767 | 0.061 | 5 |
CsMn2V2ClO7 (mp-566592) | 0.5243 | 0.003 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.5576 | 0.000 | 5 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.7225 | 0.075 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.7417 | 0.725 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.7432 | 0.083 | 6 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.6766 | 0.071 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.4397 eV |
Corrected Energy-315.8916 eV
-315.8916 eV = -296.2275 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)