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-0.998 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density5.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlCl2 + AgCl |
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 MauguinP4mm [99] |
HallP 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 182.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 228.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 111.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 182.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 319.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 131.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 289.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 335.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 273.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 111.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 186.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 131.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 136.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 79.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 298.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 237.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 335.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 111.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 74.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 149.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 289.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 111.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 319.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 131.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 111.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 342.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 111.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 186.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 289.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 131.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 131.7 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 149.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 228.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 111.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 131.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 335.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 45.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 260.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 149.0 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 228.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 131.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 111.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 131.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2LuIrO6 (mp-22594) | 0.1908 | 0.000 | 4 |
Ba2YReO6 (mp-6430) | 0.1961 | 0.000 | 4 |
La8MgAl7O24 (mp-997590) | 0.2193 | 0.025 | 4 |
Sr2FeWO6 (mp-555520) | 0.1190 | 0.081 | 4 |
Sr2FeMoO6 (mp-19127) | 0.2013 | 0.030 | 4 |
Ge2O3 (mp-982048) | 0.2859 | 0.382 | 2 |
Mn4N (mp-637576) | 0.2478 | 1.993 | 2 |
Sr3N2 (mp-1013529) | 0.2859 | 0.557 | 2 |
Ca3Sb2 (mp-1013546) | 0.2859 | 0.379 | 2 |
Ba3Bi2 (mp-1013736) | 0.2859 | 0.388 | 2 |
MgAgF3 (mp-998358) | 0.0808 | 0.015 | 3 |
CaTcO3 (mp-998432) | 0.0654 | 0.082 | 3 |
KCrCl3 (mp-998420) | 0.0689 | 0.011 | 3 |
KAgBr3 (mp-998568) | 0.0524 | 0.009 | 3 |
KAgCl3 (mp-998554) | 0.0712 | 0.005 | 3 |
SrLaMnCoO6 (mp-40761) | 0.1745 | 0.007 | 5 |
BaLaMgNbO6 (mp-39288) | 0.2188 | 0.089 | 5 |
Ba3Na2Ti3Nb2O15 (mp-40873) | 0.2115 | 0.028 | 5 |
K3Ba2Pr2(BiO5)3 (mp-686204) | 0.2322 | 0.051 | 5 |
Yb3K2Ba6Bi5O24 (mp-684786) | 0.2125 | 0.018 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.6062 | 0.059 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Ag Cl |
Final Energy/Atom-2.7901 eV |
Corrected Energy-13.9507 eV
-13.9507 eV = -13.9507 eV (uncorrected energy)
|
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)