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-0.597 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. |
Density8.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyB4 + DyBRh3 + C |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 276.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 313.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 55.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 156.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 189.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 159.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 125.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 55.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 228.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 167.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 208.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 43.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 159.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 55.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 261.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 125.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 166.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 130.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 72.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 167.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 333.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 167.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 130.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 247.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 292.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 87.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 218.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 117.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 273.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 292.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 319.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 125.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 221.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 218.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 195.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 156.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 130.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 247.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.6 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 166.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 363.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 125.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 208.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 156.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 250.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 130.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 250.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
262 | 180 | 166 | 0 | 0 | 0 |
180 | 262 | 166 | 0 | 0 | 0 |
166 | 166 | 298 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 130 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -4.2 | -2.2 | 0 | 0 | 0 |
-4.2 | 8.1 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 60.2 | 0 | 0 |
0 | 0 | 0 | 0 | 60.2 | 0 |
0 | 0 | 0 | 0 | 0 | 7.7 |
Shear Modulus GV53 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR205 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH205 GPa |
Elastic Anisotropy3.99 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaB2Ir2C (mp-5992) | 0.0346 | 0.000 | 4 |
HoB2Rh2C (mp-567969) | 0.0170 | 0.028 | 4 |
TbB2Rh2C (mp-12736) | 0.0316 | 0.010 | 4 |
CeB2Ir2C (mp-10964) | 0.0192 | 0.000 | 4 |
UB2Rh2C (mp-1025127) | 0.0378 | 0.071 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 B Rh_pv C |
Final Energy/Atom-7.5751 eV |
Corrected Energy-45.4505 eV
Uncorrected energy = -45.4505 eV
Corrected energy = -45.4505 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)