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-0.326 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 127.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 205.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 182.8 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 145.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 273.3 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 145.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 136.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 128.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 273.3 |
BN (mp-984) | <1 0 1> | <1 1 1> | 182.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 128.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 254.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 273.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 128.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 273.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 273.3 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 205.0 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 205.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 107.3 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 127.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 273.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 254.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 254.4 |
Si (mp-149) | <1 1 0> | <0 1 1> | 127.2 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 273.3 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 254.4 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 254.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 205.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 254.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 254.4 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 127.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 145.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 145.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 273.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 273.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 107.3 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 205.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 214.6 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 214.6 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 214.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 128.2 |
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 |
---|---|---|---|
MnAsRh (mp-20207) | 0.6406 | 0.129 | 3 |
UFe5Sn (mp-21701) | 0.7028 | 0.123 | 3 |
LaInNi2 (mp-21207) | 0.7281 | 0.000 | 3 |
Al3Fe2Si3 (mp-29066) | 0.6309 | 0.006 | 3 |
Ga9Ir2 (mp-31311) | 0.6192 | 0.000 | 2 |
Ga9Rh2 (mp-31312) | 0.6038 | 0.000 | 2 |
MgSi (mp-1073851) | 0.5478 | 0.210 | 2 |
Mg4Si3 (mp-1074480) | 0.5962 | 0.209 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Pd |
Final Energy/Atom-4.8774 eV |
Corrected Energy-253.6230 eV
-253.6230 eV = -253.6230 eV (uncorrected energy)
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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)