Final Magnetic Moment0.002 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-0.916 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. |
Density8.35 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 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 320.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 174.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 280.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 157.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 174.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 245.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 315.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 175.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 298.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 368.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 35.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 368.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 280.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 131.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 200.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 349.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 157.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 296.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 315.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 226.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 56.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 120.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 87.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 131.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 218.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 263.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 131.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 320.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 118.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 160.2 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 306.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 333.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 174.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 228.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 192.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 262.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
254 | 109 | 91 | 0 | 0 | 0 |
109 | 254 | 91 | 0 | 0 | 0 |
91 | 91 | 217 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 117 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -1.7 | -1.5 | 0 | 0 | 0 |
-1.7 | 5.2 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 14.2 | 0 | 0 |
0 | 0 | 0 | 0 | 14.2 | 0 |
0 | 0 | 0 | 0 | 0 | 8.5 |
Shear Modulus GV81 GPa |
Bulk Modulus KV145 GPa |
Shear Modulus GR77 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH144 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ho(SiRu)2 (mp-5720) | 0.0095 | 0.000 | 3 |
Er(SiRu)2 (mp-5022) | 0.0200 | 0.000 | 3 |
Tb(SiRu)2 (mp-3678) | 0.0121 | 0.000 | 3 |
Tm(SiRu)2 (mp-568371) | 0.0253 | 0.000 | 3 |
Y(SiRu)2 (mp-568673) | 0.0096 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6457 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.4776 | 0.000 | 2 |
ThZn4 (mp-536) | 0.4637 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.4726 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.4644 | 0.000 | 2 |
BaGa4 (mp-335) | 0.3905 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Si Ru_pv |
Final Energy/Atom-7.7167 eV |
Corrected Energy-38.4416 eV
Uncorrected energy = -38.5836 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -38.4416 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)