Final Magnetic Moment7.072 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-0.627 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. |
Density5.90 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | <0 1 0> | 72.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 202.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 218.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 218.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 325.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 236.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 175.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 307.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 218.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 200.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 269.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 279.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 218.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 163.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 219.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 219.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 263.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 291.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 236.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 327.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 269.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.5 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 72.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 95.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 237.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 72.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 131.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 218.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 219.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 134.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 237.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 269.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 95.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 325.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 236.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 327.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 190.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 219.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 219.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 204.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 127.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 309.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 47.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 91.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 254.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 263.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 254.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 345.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.5708 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.6159 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5511 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.6311 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.6883 | 0.106 | 4 |
PrSi (mp-9968) | 0.2026 | 0.000 | 2 |
LaSi (mp-1860) | 0.1229 | 0.012 | 2 |
SrSi (mp-2661) | 0.1857 | 0.000 | 2 |
BaGe (mp-1730) | 0.1887 | 0.004 | 2 |
CeSi (mp-21115) | 0.2245 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Si |
Final Energy/Atom-8.4846 eV |
Corrected Energy-33.9383 eV
-33.9383 eV = -33.9383 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)