Final Magnetic Moment0.016 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-0.632 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 291.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 218.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 250.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 334.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 194.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 322.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 289.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 218.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 193.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 258.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 250.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 334.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 362.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 277.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 258.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 258.3 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 218.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 322.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 222.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 218.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 322.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 289.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 362.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 322.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 250.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 27.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 64.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 96.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 306.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 194.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 167.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 174.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 322.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 193.7 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 193.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 250.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 258.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 222.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 184.8 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 218.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 250.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 218.5 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 250.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 322.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 194.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 322.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 111.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Cu_pv Ge_d |
Final Energy/Atom-5.0580 eV |
Corrected Energy-55.6385 eV
Uncorrected energy = -55.6385 eV
Corrected energy = -55.6385 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)