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-0.724 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density7.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyAlGe + DyGe |
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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 212.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 212.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 246.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 342.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 151.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 231.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 195.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 212.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 242.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 121.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 344.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 333.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 231.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 242.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 214.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 242.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 212.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 342.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 214.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 171.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 246.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 197.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 333.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 231.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 272.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 212.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 195.8 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 214.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 30.3 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 65.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 256.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 272.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 147.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 90.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 212.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 246.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 173.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 212.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 212.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 49.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 90.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 197.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 128.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 299.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
120 | 65 | 65 | 0 | 0 | 0 |
65 | 111 | 52 | 0 | 0 | 0 |
65 | 52 | 111 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.7 | -5.9 | -5.9 | -0.0 | 0 | 0 |
-5.9 | 14.0 | -3.2 | 0.0 | 0 | 0 |
-5.9 | -3.2 | 14.0 | 0.0 | 0 | 0 |
-0.0 | 0.0 | 0.0 | 26.0 | 0 | 0 |
0 | 0 | 0 | 0 | 13.0 | 0 |
0 | 0 | 0 | 0 | 0 | 13.0 |
Shear Modulus GV49 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy1.33 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb2InGe2 (mp-20591) | 0.2825 | 0.000 | 3 |
Sc2AlSi2 (mp-10676) | 0.1301 | 0.000 | 3 |
Yb2CdGe2 (mp-1078978) | 0.2500 | 0.012 | 3 |
Lu2MgGe2 (mp-865129) | 0.2966 | 0.000 | 3 |
Er2MgGe2 (mp-862697) | 0.3066 | 0.000 | 3 |
Eu3Ag2 (mp-621667) | 0.6921 | 0.000 | 2 |
Mg2Si (mp-1074672) | 0.6896 | 0.127 | 2 |
Np3Si2 (mp-1079895) | 0.7094 | 0.438 | 2 |
Pu3Si2 (mp-1080146) | 0.6484 | 0.000 | 2 |
Sr2Pb3 (mp-669913) | 0.1747 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Al Ge_d |
Final Energy/Atom-5.1627 eV |
Corrected Energy-51.6271 eV
Uncorrected energy = -51.6271 eV
Corrected energy = -51.6271 eV
|
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)