Final Magnetic Moment6.990 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.366 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. |
Density6.04 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*
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SubclassificationESFD†
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Crossing TypePoint
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 305.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 305.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 181.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 141.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 218.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 218.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 321.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 163.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 321.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 141.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 87.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 218.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 236.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 145.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 109.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 330.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 330.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 309.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 330.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.4 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 257.3 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 189.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 218.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 327.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 330.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 330.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 308.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 174.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 90.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 272.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 290.9 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 61.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 363.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 305.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 130.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 90.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 54.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Er(SiPd)2 (mp-3218) | 0.0126 | 0.000 | 3 |
Nd(GeAu)2 (mp-1068797) | 0.0120 | 0.030 | 3 |
Y(SiPd)2 (mp-4822) | 0.0249 | 0.000 | 3 |
Ca(ZnSi)2 (mp-12137) | 0.0225 | 0.000 | 3 |
Dy(SiPd)2 (mp-3301) | 0.0170 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6337 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.0375 | 0.000 | 2 |
ThZn4 (mp-536) | 0.0621 | 0.000 | 2 |
CaGa4 (mp-1976) | 0.1675 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.0635 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.0711 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Zn Si |
Final Energy/Atom-5.0977 eV |
Corrected Energy-25.3463 eV
Uncorrected energy = -25.4883 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -25.3463 eV
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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)