Final Magnetic Moment7.136 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-0.302 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. |
Density8.12 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 120.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 362.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 249.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 253.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 120.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 222.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 80.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 222.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 311.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 222.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 222.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 160.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 270.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 200.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 120.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 200.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 181.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 80.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 80.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 144.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 289.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 200.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 362.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 288.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 148.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 362.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 270.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 216.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 280.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 222.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 62.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 280.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 296.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 249.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 108.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 200.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 187.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 325.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 296.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 288.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 280.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.3 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 247.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 280.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 280.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 200.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 325.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DySnPd (mp-30618) | 0.2376 | 0.000 | 3 |
ErNiSn (mp-622620) | 0.2171 | 0.000 | 3 |
ErGePt (mp-13579) | 0.2405 | 0.000 | 3 |
TbSnPd (mp-21401) | 0.2476 | 0.000 | 3 |
YSnPd (mp-1095628) | 0.2184 | 0.000 | 3 |
CaAg2 (mp-13270) | 0.2331 | 0.000 | 2 |
EuAu2 (mp-1071698) | 0.1579 | 0.000 | 2 |
LuCu2 (mp-1025122) | 0.2488 | 0.000 | 2 |
PuCu2 (mp-1025032) | 0.1856 | 0.000 | 2 |
EuAg2 (mp-932723) | 0.2448 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Ag |
Final Energy/Atom-5.6208 eV |
Corrected Energy-33.7251 eV
-33.7251 eV = -33.7251 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)