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-3.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density6.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEr2SO2 + SiO2 |
Band Gap2.819 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1> | <0 1 0> | 220.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 169.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 84.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 147.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 254.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 294.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 151.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 254.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 151.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 254.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 220.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 132.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 169.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 157.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 169.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 220.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 151.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 151.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 220.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 294.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 220.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 132.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 112.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 254.8 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 254.8 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 220.7 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 265.9 |
Au (mp-81) | <1 0 0> | <1 0 1> | 157.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 157.8 |
C (mp-48) | <0 0 1> | <1 0 1> | 157.8 |
C (mp-48) | <1 1 1> | <0 1 0> | 294.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 220.7 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 224.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 132.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 254.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 294.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 265.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 294.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 220.7 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 73.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 157.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 220.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 132.9 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 220.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 220.7 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 151.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 220.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 73.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 220.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 220.7 |
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 |
---|---|---|---|
GdAsO4 (mp-757238) | 0.4233 | 0.049 | 3 |
Eu2SiO4 (mp-554546) | 0.4545 | 0.000 | 3 |
Ba2CoO4 (mp-19625) | 0.4331 | 0.079 | 3 |
Ba2TiO4 (mp-3397) | 0.4636 | 0.000 | 3 |
Sr2SiO4 (mp-18510) | 0.4665 | 0.000 | 3 |
KSrVO4 (mp-628859) | 0.4574 | 0.000 | 4 |
SrTlVO4 (mp-566556) | 0.3672 | 0.000 | 4 |
Ca2AsClO4 (mp-560595) | 0.4839 | 0.000 | 4 |
NaNdSiO4 (mp-13774) | 0.4346 | 0.000 | 4 |
NaLaSiO4 (mp-1020648) | 0.4558 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.7003 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5760 | 0.000 | 2 |
InI2 (mp-29312) | 0.5526 | 0.000 | 2 |
InBr2 (mp-568108) | 0.5727 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.5875 | 0.000 | 2 |
SrLaTl(AsO4)2 (mp-685195) | 0.4526 | 0.000 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.4673 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.4765 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.4521 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.4510 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Si S O |
Final Energy/Atom-7.8654 eV |
Corrected Energy-264.6958 eV
Uncorrected energy = -251.6918 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -264.6958 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)