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-1.696 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlV3O8 + Tl2SO4 + TlV(SO4)2 + H10SO8 + TlSO4 |
Band Gap2.835 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 [4] |
HallP 2yb |
Point Group2 |
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.
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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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 283.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 202.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 324.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 243.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 283.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 63.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 300.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 283.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 232.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 225.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 283.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 272.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 225.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 225.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 283.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 202.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 283.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 324.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 283.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 316.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 310.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 212.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 253.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 232.5 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 316.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 204.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 300.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 253.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 212.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 232.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 225.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 190.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 225.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 136.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 190.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 324.2 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 232.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 324.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 225.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 63.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 243.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 204.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 316.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 225.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 136.0 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 232.5 |
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 |
---|---|---|---|
Re2H4O9 (mp-625238) | 0.7105 | 0.026 | 3 |
CrH6SO7 (mp-745180) | 0.5922 | 0.026 | 4 |
NaH2SeO4 (mp-707395) | 0.5667 | 0.010 | 4 |
VPH5O7 (mp-767925) | 0.5929 | 0.061 | 4 |
VH10SO10 (mp-743989) | 0.4944 | 0.022 | 4 |
VH10SO10 (mp-745140) | 0.4511 | 0.001 | 4 |
CuH20S2(NO7)2 (mp-722963) | 0.5235 | 0.281 | 5 |
NaV2P2(H4O7)2 (mp-746817) | 0.5298 | 0.036 | 5 |
VH10SNO9 (mp-603613) | 0.4844 | 0.055 | 5 |
KVH6SO9 (mp-566393) | 0.2002 | 0.022 | 5 |
RbVH6SO9 (mp-566626) | 0.2085 | 0.024 | 5 |
NiH32C8S4(NO5)2 (mp-579895) | 0.7022 | 0.150 | 6 |
TeH9SN2O5F3 (mp-707276) | 0.7222 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Tl_d V_pv H S O |
Final Energy/Atom-5.6344 eV |
Corrected Energy-219.6090 eV
Uncorrected energy = -202.8370 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -219.6090 eV
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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)