Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.994 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlP(HO2)2 + Tl + Li3PO4 + H2O + TlP5 |
Band Gap3.994 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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> | <1 0 0> | 198.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 250.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 312.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 83.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 235.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 341.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 167.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 157.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 312.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 170.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 235.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 227.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 314.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 255.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 369.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 284.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 235.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 142.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 28.4 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 217.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 250.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 227.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 161.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 161.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 314.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 157.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 241.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 284.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 284.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 161.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 235.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 369.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 170.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 341.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 142.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 312.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 217.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 161.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 225.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 227.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 142.1 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 235.7 |
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 |
---|---|---|---|
BAs5(Pb3O10)2 (mp-622018) | 0.6098 | 0.000 | 4 |
Sn2PClO4 (mp-555836) | 0.5866 | 0.000 | 4 |
BiB2O4F (mp-558753) | 0.5510 | 0.000 | 4 |
Ag2P2PbO7 (mp-557644) | 0.6099 | 0.002 | 4 |
K2LiNbO4 (mp-759900) | 0.5995 | 0.000 | 4 |
Ga2PbO4 (mp-561013) | 0.5928 | 0.001 | 3 |
Sn3PO6 (mp-1006619) | 0.5921 | 0.118 | 3 |
CaAl2O4 (mp-14600) | 0.5980 | 0.002 | 3 |
Hg3PO4 (mp-29709) | 0.5641 | 0.011 | 3 |
Sr(GaO2)2 (mp-4851) | 0.5997 | 0.000 | 3 |
TlZnSClO4 (mp-23146) | 0.6365 | 0.000 | 5 |
RbZnSClO4 (mp-559540) | 0.6611 | 0.000 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.6616 | 0.000 | 5 |
LiZnAsH2O5 (mp-774651) | 0.6899 | 0.022 | 5 |
LiAlSiH2O5 (mp-697020) | 0.6551 | 0.014 | 5 |
Na3CaAl3Si3SO16 (mp-720222) | 0.7178 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Tl_d P H O |
Final Energy/Atom-5.6539 eV |
Corrected Energy-83.3680 eV
-83.3680 eV = -79.1543 eV (uncorrected energy) - 4.2137 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)