Final Magnetic Moment0.003 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-0.380 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density7.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyAl + DyZn |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 258.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 146.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 206.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 258.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 206.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 219.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 268.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 258.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 258.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 219.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 146.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 292.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 154.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 258.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 219.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 206.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 206.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 219.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 89.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 154.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 154.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 258.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 292.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 206.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 258.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 219.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 258.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 268.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 309.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 219.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 292.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 292.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 292.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 268.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 258.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 206.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 258.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 146.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 154.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 292.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 219.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 219.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 51.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 219.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 219.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 51.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 48 | 48 | 0 | 0 | 0 |
48 | 92 | 48 | 0 | 0 | 0 |
48 | 48 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17 | -5.8 | -5.8 | 0 | 0 | 0 |
-5.8 | 17 | -5.8 | 0 | 0 | 0 |
-5.8 | -5.8 | 17 | 0 | 0 | 0 |
0 | 0 | 0 | 17.4 | 0 | 0 |
0 | 0 | 0 | 0 | 17.4 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV43 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy1.21 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2IrAu (mp-972960) | 0.0000 | 0.055 | 3 |
Yb2AgPd (mp-979989) | 0.0000 | 0.014 | 3 |
Yb2ZnGa (mp-977442) | 0.0000 | 0.000 | 3 |
Ho2NiIr (mp-977379) | 0.0000 | 0.021 | 3 |
PrSmMg2 (mp-975880) | 0.0000 | 0.007 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
Rb3Pm (mp-983446) | 0.0000 | 0.624 | 2 |
Cu3Sn (mp-838) | 0.0000 | 0.074 | 2 |
Pd3N (mp-999296) | 0.0000 | 1.017 | 2 |
Nb3Cr (mp-999439) | 0.0000 | 0.110 | 2 |
Mn3Ga (mp-999550) | 0.0000 | 0.086 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Al Zn |
Final Energy/Atom-3.9347 eV |
Corrected Energy-15.7389 eV
-15.7389 eV = -15.7389 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)