Final Magnetic Moment0.135 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 / Atom0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density6.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa + Dy |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 0 0> | <0 0 1> | 244.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 352.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 230.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 352.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 81.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 230.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 244.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 307.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 243.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 153.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 216.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 230.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 182.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 153.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 153.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 303.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 182.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 230.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 244.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 182.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 230.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 182.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 298.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 216.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 272.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 230.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 244.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 352.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 325.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 135.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 216.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 298.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 135.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 298.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 303.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 303.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 244.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 244.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 271.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 162.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 303.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 303.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 135.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 307.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
35 | 22 | 25 | 0 | 0 | 0 |
22 | 35 | 25 | 0 | 0 | 0 |
25 | 25 | 40 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
57.4 | -19.1 | -23.6 | 0 | 0 | 0 |
-19.1 | 57.4 | -23.6 | 0 | 0 | 0 |
-23.6 | -23.6 | 54.1 | 0 | 0 | 0 |
0 | 0 | 0 | 50.8 | 0 | 0 |
0 | 0 | 0 | 0 | 50.8 | 0 |
0 | 0 | 0 | 0 | 0 | 48.7 |
Shear Modulus GV15 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy1.76 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1077 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0466 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0051 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0385 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0134 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2129 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3585 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4000 | 0.193 | 4 |
Dy3Y (mp-979924) | 0.0008 | 0.025 | 2 |
Sm3Ho (mp-972471) | 0.0008 | 0.016 | 2 |
Ti3Ag (mp-917028) | 0.0008 | 0.145 | 2 |
Pt3Rh (mp-974616) | 0.0004 | 0.000 | 2 |
CdAu3 (mp-1264) | 0.0002 | 0.000 | 2 |
As (mp-1096826) | 0.0041 | 0.558 | 1 |
Sc (mp-36) | 0.0015 | 0.049 | 1 |
Eu (mp-623532) | 0.0051 | 0.035 | 1 |
Th (mp-37) | 0.0016 | 0.000 | 1 |
Dy (mp-10750) | 0.0048 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Dy_3 |
Final Energy/Atom-4.8209 eV |
Corrected Energy-19.2837 eV
-19.2837 eV = -19.2837 eV (uncorrected energy)
|
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)