Final Magnetic Moment6.969 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-0.476 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. |
Density8.21 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 317.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 215.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 317.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 252.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 126.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 124.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 227.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 310.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 168.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 151.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 317.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 317.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 168.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 269.8 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 59.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 236.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 84.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 202.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 227.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 269.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 169.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 211.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 179.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 227.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 286.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 286.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 205.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 84.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 84.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 181.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 137.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 303.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 202.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 320.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 236.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 16.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 118.0 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 59.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 84.3 |
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 |
---|---|---|---|
Eu(AsPd)2 (mp-672213) | 0.4565 | 0.019 | 3 |
Eu(ZnSn)2 (mp-644762) | 0.2883 | 0.034 | 3 |
Sr(ZnSn)2 (mp-1080049) | 0.2872 | 0.000 | 3 |
Eu(GePt)2 (mp-1080180) | 0.4573 | 0.000 | 3 |
Ca(GePt)2 (mp-1091390) | 0.3715 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.7159 | 0.000 | 4 |
LaAl4 (mp-21109) | 0.4936 | 0.015 | 2 |
CaGa4 (mp-2461) | 0.4034 | 0.002 | 2 |
YbGa4 (mp-1068803) | 0.4628 | 0.003 | 2 |
SrAl4 (mp-2775) | 0.5020 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.5075 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Cu_pv Ge_d |
Final Energy/Atom-6.7783 eV |
Corrected Energy-33.8915 eV
Uncorrected energy = -33.8915 eV
Corrected energy = -33.8915 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)