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-2.122 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.349 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrP2(HO4)2 + H2O |
Band Gap3.206 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 52.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 257.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 260.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 114.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 208.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 85.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 85.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 257.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 260.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 171.4 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 85.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 260.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 257.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 156.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 171.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 156.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 260.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 171.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 260.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 257.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 312.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 208.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 156.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 171.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 104.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 229.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 260.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 156.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 229.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 104.2 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 142.7 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 85.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 312.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 104.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 114.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 260.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 52.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 260.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 85.7 |
C (mp-66) | <1 0 0> | <1 0 -1> | 257.1 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 257.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 156.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 156.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 85.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 257.1 |
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 |
---|---|---|---|
Rb3Tm(SO4)3 (mp-680781) | 0.7285 | 0.298 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv P H O |
Final Energy/Atom-6.5309 eV |
Corrected Energy-443.2579 eV
-443.2579 eV = -417.9755 eV (uncorrected energy) - 25.2824 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)