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-0.286 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.143 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. |
Density5.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyAl3 |
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*
|
SubclassificationESFD†
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Crossing TypePoint
|
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> | 346.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 211.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 175.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 108.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 285.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 368.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 269.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 157.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 35.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 245.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 245.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 84.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 315.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 153.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 171.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 346.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 192.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 157.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 115.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 163.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 169.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 175.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 211.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 211.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 295.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 122.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 84.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 126.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 253.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 333.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 211.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 227.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 262.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 126.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 307.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 192.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 333.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
129 | 59 | 37 | 0 | 0 | 0 |
59 | 129 | 37 | 0 | 0 | 0 |
37 | 37 | 119 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.2 | -4.2 | -1.9 | 0 | 0 | 0 |
-4.2 | 10.2 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 9.6 | 0 | 0 | 0 |
0 | 0 | 0 | 23.7 | 0 | 0 |
0 | 0 | 0 | 0 | 23.7 | 0 |
0 | 0 | 0 | 0 | 0 | 12.3 |
Shear Modulus GV49 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH71 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.2290 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.2568 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.5200 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5361 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5674 | 0.193 | 4 |
Zn3Rh (mp-865342) | 0.0072 | 0.000 | 2 |
Zn3Pd (mp-865357) | 0.0108 | 0.000 | 2 |
Zn3Ir (mp-865362) | 0.0215 | 0.000 | 2 |
ScAl3 (mp-999204) | 0.0108 | 0.093 | 2 |
Zr3Sn (mp-1094255) | 0.0143 | 0.041 | 2 |
Na (mp-974920) | 0.2869 | 0.002 | 1 |
Rb (mp-975519) | 0.2133 | 0.017 | 1 |
Ba (mp-1058581) | 0.2686 | 0.019 | 1 |
Tl (mp-151) | 0.2987 | 0.010 | 1 |
In (mp-1055994) | 0.1909 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Al |
Final Energy/Atom-4.2468 eV |
Corrected Energy-16.9872 eV
-16.9872 eV = -16.9872 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)