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-2.376 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3PO4 + Bi3PO7 + BiPO4 |
Band Gap3.543 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 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 294.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 89.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 278.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 198.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 318.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 277.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 179.6 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 297.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 92.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 220.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 278.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 278.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 220.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 265.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 220.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 224.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 206.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 318.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 159.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 159.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 278.7 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 176.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 278.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 220.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 220.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 258.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 224.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 220.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 258.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 265.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 159.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 314.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 198.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 294.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 134.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 185.8 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 88.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 185.8 |
TePb (mp-19717) | <1 1 1> | <1 1 -1> | 297.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 314.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 294.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 314.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 269.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 314.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 314.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 224.5 |
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 |
---|---|---|---|
Na8Si7O18 (mp-652025) | 0.7481 | 0.985 | 3 |
Li2CrO4 (mp-773996) | 0.6420 | 0.099 | 3 |
Li2Cr2O7 (mp-772666) | 0.7468 | 0.073 | 3 |
Sn4P2O9 (mp-561545) | 0.6573 | 0.006 | 3 |
LiFe4(PO4)3 (mp-762547) | 0.6923 | 0.057 | 4 |
ZnSiPbO4 (mp-21724) | 0.6957 | 0.000 | 4 |
ZnSn2(PO4)2 (mvc-9630) | 0.6311 | 0.070 | 4 |
MgSn2(PO4)2 (mvc-9683) | 0.6734 | 0.071 | 4 |
LiSn4(PO4)3 (mp-765150) | 0.6645 | 0.080 | 4 |
Na6Ga5Si7H15O32 (mp-686308) | 0.7116 | 0.143 | 5 |
CaZnP2H5O8 (mp-722378) | 0.7178 | 0.219 | 5 |
NaBeSi3HO8 (mp-556001) | 0.7180 | 0.000 | 5 |
AlSn3Se2ClO8 (mvc-1297) | 0.6741 | 0.258 | 5 |
LiCu2P3(HO5)2 (mp-849424) | 0.7094 | 0.072 | 5 |
Ba2Yb2Al4Si3(N5O2)2 (mp-684853) | 0.7051 | 0.702 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi P O |
Final Energy/Atom-6.4113 eV |
Corrected Energy-204.9802 eV
-204.9802 eV = -192.3390 eV (uncorrected energy) - 12.6412 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)