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-1.752 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S(NO2)2 + Tb2(SO4)3 + H2O |
Band Gap5.157 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
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) | <1 0 0> | <0 1 0> | 282.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 226.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 339.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 252.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 339.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 197.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 126.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 126.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 226.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 282.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 282.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 126.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 252.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 282.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 252.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 197.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 175.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 339.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 126.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 339.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 339.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 282.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 252.7 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 339.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 282.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 339.1 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 282.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 226.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 282.6 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 339.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 339.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 226.1 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 126.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 339.1 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 252.7 |
Si (mp-149) | <1 0 0> | <0 1 0> | 339.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 252.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 165.7 |
Au (mp-81) | <1 0 0> | <0 1 0> | 339.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 165.7 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 282.6 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 339.1 |
C (mp-48) | <0 0 1> | <0 1 0> | 169.6 |
C (mp-48) | <1 0 1> | <0 1 0> | 226.1 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 339.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 282.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 -1> | 197.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 339.1 |
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 |
---|---|---|---|
LaH9(SO6)2 (mp-762358) | 0.5505 | 0.000 | 4 |
SrH4(SO4)3 (mp-757723) | 0.7489 | 0.000 | 4 |
RbSmH8(SO6)2 (mp-695906) | 0.3322 | 0.000 | 5 |
La2H22S6N6O23 (mp-759211) | 0.4509 | 0.083 | 5 |
NdH12S2NO12 (mp-605694) | 0.2149 | 0.009 | 5 |
LaH13C3S3O11 (mp-698218) | 0.6425 | 0.107 | 5 |
Ba2BeS(OF)4 (mp-679630) | 0.7022 | 0.566 | 5 |
NdH18C3S3(O2F)9 (mp-543032) | 0.6687 | 0.141 | 6 |
HoH18C3S3(O2F)9 (mp-541101) | 0.6413 | 0.138 | 6 |
LaH18C3S3(O2F)9 (mp-540953) | 0.6656 | 0.137 | 6 |
GdH18C3S3(O2F)9 (mp-707824) | 0.6260 | 0.127 | 6 |
YH18C3S3(O2F)9 (mp-540956) | 0.6516 | 0.136 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 H S N O |
Final Energy/Atom-5.6573 eV |
Corrected Energy-672.6305 eV
-672.6305 eV = -633.6129 eV (uncorrected energy) - 39.0176 eV (MP Anion Correction)
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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)