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 OrderingNon-magnetic |
Formation Energy / Atom-1.726 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density7.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2F + TlF3 + TlF |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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.
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) | <1 1 0> | <1 0 0> | 248.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 110.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 96.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 96.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 138.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 192.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 352.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 248.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 194.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 96.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 193.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 221.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 240.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 138.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 138.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 235.3 |
BN (mp-984) | <0 0 1> | <0 1 1> | 192.3 |
BN (mp-984) | <1 0 0> | <0 1 1> | 96.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 240.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 138.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 138.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 165.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 222.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 221.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 221.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 138.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 139.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 138.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 336.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 336.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 138.2 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 274.5 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 274.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 156.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 82.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 359.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 248.7 |
Al (mp-134) | <1 1 1> | <1 0 1> | 337.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 313.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 55.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 274.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 336.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 96.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 306.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 139.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 235.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 48.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 144.2 |
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) | 0.1653 | 0.000 | 4 |
Ba2YIrO6 (mp-15888) | 0.1756 | 0.000 | 4 |
Ba2YReO6 (mp-6430) | 0.1680 | 0.000 | 4 |
Ba3CaIr2O9 (mp-13369) | 0.1665 | 0.021 | 4 |
Sr2FeWO6 (mp-555520) | 0.1416 | 0.081 | 4 |
Ge2O3 (mp-982048) | 0.2740 | 0.382 | 2 |
Mn4N (mp-637576) | 0.2326 | 1.993 | 2 |
Sr3N2 (mp-1013529) | 0.2740 | 0.557 | 2 |
Ca3Sb2 (mp-1013546) | 0.2740 | 0.379 | 2 |
Sr3As2 (mp-1013559) | 0.2740 | 0.370 | 2 |
MgAgF3 (mp-998358) | 0.0708 | 0.015 | 3 |
RbSeBr3 (mp-998366) | 0.0757 | 0.015 | 3 |
NiAgF3 (mp-998365) | 0.0859 | 0.031 | 3 |
CaTcO3 (mp-998432) | 0.0856 | 0.082 | 3 |
RbCaCl3 (mp-998197) | 0.0774 | 0.010 | 3 |
SrLaMnCoO6 (mp-40761) | 0.1607 | 0.007 | 5 |
BaLaMgNbO6 (mp-39288) | 0.2024 | 0.089 | 5 |
Ba3Na2Ti3Nb2O15 (mp-40873) | 0.2019 | 0.028 | 5 |
K3Ba2Pr2(BiO5)3 (mp-686204) | 0.1814 | 0.051 | 5 |
Yb3K2Ba6Bi5O24 (mp-684786) | 0.2072 | 0.018 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.6083 | 0.059 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Ag F |
Final Energy/Atom-3.6183 eV |
Corrected Energy-18.0917 eV
-18.0917 eV = -18.0917 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)