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-1.728 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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 ToTlF3 + TlF + AgF |
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%)
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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 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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsAgBr3 (mp-998344) | 0.0589 | 0.000 | 3 |
CsTlF3 (mp-998235) | 0.0564 | 0.064 | 3 |
RbCaCl3 (mp-998197) | 0.0527 | 0.010 | 3 |
MnTlF3 (mp-998762) | 0.0593 | 0.000 | 3 |
NiAgF3 (mp-998365) | 0.0568 | 0.052 | 3 |
BaSr7Ti8O24 (mp-1099778) | 0.1366 | 0.004 | 4 |
BaSr7(FeO3)8 (mp-1099685) | 0.1356 | 0.004 | 4 |
Sr2FeWO6 (mp-555520) | 0.0979 | 0.204 | 4 |
K5Na3Nb8O24 (mp-1076335) | 0.1353 | 0.024 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.1338 | 0.081 | 4 |
Mn4N (mp-637576) | 0.1681 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1860 | 0.860 | 2 |
Fe4P (mp-20885) | 0.1950 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.1955 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1955 | 0.067 | 2 |
La5Sm3Co7CuO24 (mp-1076171) | 0.1013 | 0.105 | 5 |
Sr5Ca3Mn4(FeO6)4 (mp-1076796) | 0.1020 | 0.050 | 5 |
Sr7CaTi5Mn3O24 (mp-1075948) | 0.1003 | 0.021 | 5 |
La7SmCo6(CuO12)2 (mp-1076076) | 0.0986 | 0.072 | 5 |
Sr5Ca3Ti3Mn5O24 (mp-1075962) | 0.0975 | 0.052 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6642 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Ag F |
Final Energy/Atom-3.6195 eV |
Corrected Energy-18.0975 eV
-18.0975 eV = -18.0975 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)