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-3.747 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density7.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrO + Dy2O3 |
Band Gap4.022 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.002 | 288.6 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 0.004 | 329.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.009 | 122.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.013 | 253.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.014 | 288.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.025 | 108.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 0.035 | 164.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.036 | 174.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 0.040 | 164.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.046 | 164.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 0.049 | 206.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.061 | 288.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.071 | 104.7 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.075 | 123.7 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.075 | 133.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.076 | 104.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.081 | 174.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.087 | 174.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.097 | 209.3 |
C (mp-48) | <1 1 0> | <0 1 1> | 0.099 | 270.1 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.101 | 126.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.102 | 126.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.104 | 209.3 |
BN (mp-984) | <1 1 1> | <0 1 1> | 0.111 | 270.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.117 | 247.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 0.121 | 288.6 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.121 | 253.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.129 | 123.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.139 | 164.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.141 | 123.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.143 | 209.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.146 | 104.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 0.152 | 206.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.155 | 174.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.160 | 206.2 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.191 | 206.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.193 | 174.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.204 | 288.6 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.206 | 288.6 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 0.210 | 123.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.213 | 174.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.213 | 174.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.214 | 174.4 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.215 | 244.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.220 | 174.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.224 | 314.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.231 | 164.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.232 | 174.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.232 | 164.9 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 0.234 | 288.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
164 | 59 | 65 | 0 | 0 | 0 |
59 | 214 | 78 | 0 | 0 | 0 |
65 | 78 | 264 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.5 | -1.3 | 0 | 0 | 0 |
-1.5 | 5.5 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 15.6 | 0 | 0 |
0 | 0 | 0 | 0 | 18.5 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV64 GPa |
Bulk Modulus KV116 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrY2O4 (mp-17275) | 0.0559 | 0.004 | 3 |
SrGd2O4 (mp-3523) | 0.0855 | 0.011 | 3 |
SrTb2O4 (mp-18042) | 0.0202 | 0.009 | 3 |
SrHo2O4 (mp-559385) | 0.0291 | 0.001 | 3 |
SrEr2O4 (mp-560445) | 0.0552 | 0.000 | 3 |
Ca5Sc2(CoO6)2 (mvc-13126) | 0.6810 | 0.013 | 4 |
FeBiSbS4 (mp-601716) | 0.7399 | 0.170 | 4 |
Na3Mn4(TeO6)2 (mp-565229) | 0.5086 | 0.190 | 4 |
Cr7Se8 (mp-696673) | 0.7476 | 0.065 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Dy_3 O |
Final Energy/Atom-7.7310 eV |
Corrected Energy-227.4594 eV
Uncorrected energy = -216.4674 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -227.4594 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)