Final Magnetic Moment0.000 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-2.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CO3 + BiPO4 |
Band Gap3.673 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 235.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 46.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 139.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 174.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 279.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 279.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 316.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 314.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 139.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 235.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 325.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 232.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 174.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 139.6 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 139.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 279.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 279.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 244.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 144.9 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 291.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 244.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 217.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 314.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 70.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 217.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 186.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 174.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 105.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 279.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 174.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 244.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 279.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 325.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 314.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 139.6 |
BN (mp-984) | <1 0 0> | <1 1 1> | 172.2 |
BN (mp-984) | <0 0 1> | <0 1 1> | 174.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 244.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 70.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 46.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 126.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 244.9 |
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 |
---|---|---|---|
SrGaBO4 (mp-554053) | 0.7325 | 0.002 | 4 |
CaAlBO4 (mp-559759) | 0.7489 | 0.000 | 4 |
EuSi2(NO)2 (mp-560341) | 0.6392 | 0.000 | 4 |
CaSi2(NO)2 (mp-556884) | 0.6538 | 0.000 | 4 |
B2Pb6SO12 (mp-553930) | 0.6734 | 0.000 | 4 |
Li2HoPCO7 (mp-768200) | 0.2975 | 0.096 | 5 |
Li2ErPCO7 (mp-768195) | 0.2839 | 0.090 | 5 |
Li2SmPCO7 (mp-768193) | 0.2842 | 0.099 | 5 |
Li2DyPCO7 (mp-767279) | 0.2987 | 0.094 | 5 |
Li2BiAsCO7 (mp-772155) | 0.2415 | 0.058 | 5 |
NaLi2MnPCO7 (mp-771493) | 0.6523 | 0.041 | 6 |
NaLi2MnPCO7 (mp-771441) | 0.5804 | 0.026 | 6 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.6445 | 0.191 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773634) | 0.6462 | 0.046 | 6 |
NaLi2MnPCO7 (mp-851038) | 0.5745 | 0.033 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi P C O |
Final Energy/Atom-6.6207 eV |
Corrected Energy-168.7279 eV
-168.7279 eV = -158.8958 eV (uncorrected energy) - 9.8321 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)