Final Magnetic Moment0.001 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-2.792 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CO3 + DyPO4 |
Band Gap4.785 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/m [11] |
Hall-P 2yb |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 254.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 185.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 166.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 254.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 266.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 133.2 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 245.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 299.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 166.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 279.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 269.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 215.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 223.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 215.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 254.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 224.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 143.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 99.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 61.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 266.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 233.1 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 123.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 167.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 223.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 266.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 224.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 205.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 133.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 133.2 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 223.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 247.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 199.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 305.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 332.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 266.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 179.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 233.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 305.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 61.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 254.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 185.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 167.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 224.6 |
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 |
---|---|---|---|
Sm7BP2O17 (mp-558842) | 0.7409 | 0.036 | 4 |
EuSi2(NO)2 (mp-560341) | 0.6247 | 0.000 | 4 |
CaSi2(NO)2 (mp-556884) | 0.6411 | 0.000 | 4 |
NaYb(PS3)2 (mp-10838) | 0.7489 | 0.000 | 4 |
Li2YPCO7 (mp-768220) | 0.0781 | 0.095 | 5 |
Li2HoPCO7 (mp-768200) | 0.1587 | 0.096 | 5 |
Li2ErPCO7 (mp-768195) | 0.1284 | 0.090 | 5 |
Li2SmPCO7 (mp-768193) | 0.1346 | 0.099 | 5 |
Li2TmPCO7 (mp-768218) | 0.2224 | 0.092 | 5 |
NaLi2MnPCO7 (mp-771493) | 0.6879 | 0.041 | 6 |
NaLi2MnPCO7 (mp-771441) | 0.6577 | 0.026 | 6 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.6533 | 0.038 | 6 |
NaLi2MnPCO7 (mp-851038) | 0.6106 | 0.033 | 6 |
Na3Li3Mn2P2(CO7)2 (mp-773688) | 0.6864 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Dy_3 P C O |
Final Energy/Atom-7.1907 eV |
Corrected Energy-182.4082 eV
-182.4082 eV = -172.5761 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)