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-2.661 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm2(SO4)3 + Na2SO4 |
Band Gap6.116 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 233.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 247.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 284.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 260.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 271.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 130.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 170.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 271.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 228.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 233.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 326.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 274.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 293.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 327.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 284.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 284.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 280.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 327.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 130.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 130.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 170.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 233.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 227.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 260.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 142.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 97.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 236.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 170.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 284.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 214.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 228.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 214.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 228.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 256.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 284.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 284.9 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 170.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 341.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 271.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 236.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 228.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 358.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 233.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 236.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 114.0 |
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 |
---|---|---|---|
Na2Cr2O7 (mp-743627) | 0.4932 | 0.005 | 3 |
SrSiO3 (mp-561547) | 0.5904 | 0.036 | 3 |
HgSO4 (mp-3228) | 0.5588 | 0.000 | 3 |
HgSeO4 (mp-10796) | 0.5876 | 0.000 | 3 |
Tl2SeO4 (mp-4449) | 0.5804 | 0.001 | 3 |
YHSO5 (mp-707095) | 0.5615 | 0.003 | 4 |
SrBi(PO4)2 (mvc-2772) | 0.5957 | 0.108 | 4 |
CeP2(HO4)2 (mp-722790) | 0.5417 | 0.931 | 4 |
NaEr(SO4)2 (mp-10476) | 0.1642 | 0.000 | 4 |
LaP2H2O9 (mp-696087) | 0.5507 | 0.870 | 4 |
Ga2I3 (mp-636675) | 0.7455 | 0.000 | 2 |
KErHSe2O9 (mp-722310) | 0.5035 | 0.088 | 5 |
LiEr2S2O8F3 (mp-555002) | 0.6340 | 0.013 | 5 |
RbHoHS2O9 (mp-761809) | 0.6339 | 0.080 | 5 |
SrZnP2WO8 (mvc-3145) | 0.4439 | 0.279 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.6611 | 0.000 | 5 |
Rb2LiC3S3(OF)9 (mp-555189) | 0.7277 | 0.122 | 6 |
NaCaBeSi2O6F (mp-560721) | 0.6899 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Tm_3 S O |
Final Energy/Atom-6.5528 eV |
Corrected Energy-171.1571 eV
-171.1571 eV = -157.2666 eV (uncorrected energy) - 13.8905 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)