Final Magnetic Moment7.358 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-0.340 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. |
Density7.33 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 80.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 161.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 80.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 134.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 215.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 344.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 301.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 269.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 282.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 43.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 86.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 215.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 240.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 202.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 157.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 160.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 314.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 134.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 282.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 344.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 323.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 301.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 314.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 129.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 301.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 295.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 344.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 235.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 323.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 301.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 258.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 314.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 177.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 215.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 202.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 323.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 240.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 242.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 215.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 129.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 129.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 282.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 215.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 295.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 240.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 344.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbSiPt (mp-7124) | 0.3502 | 0.000 | 3 |
YSiNi (mp-20557) | 0.3382 | 0.000 | 3 |
DySiPt (mp-20571) | 0.3691 | 0.000 | 3 |
ErNiGe (mp-20676) | 0.3634 | 0.000 | 3 |
TbNiSn (mp-22299) | 0.3690 | 0.000 | 3 |
SrCd2 (mp-677) | 0.2506 | 0.000 | 2 |
CaZn2 (mp-1725) | 0.2364 | 0.000 | 2 |
EuCd2 (mp-573614) | 0.1688 | 0.000 | 2 |
BaCd2 (mp-11266) | 0.2455 | 0.000 | 2 |
YbZn2 (mp-657) | 0.2178 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Cd |
Final Energy/Atom-4.3744 eV |
Corrected Energy-26.2461 eV
Uncorrected energy = -26.2461 eV
Corrected energy = -26.2461 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)