Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.131 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. |
Density12.14 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 276.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 140.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 215.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 246.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 227.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 234.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 100.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 338.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 190.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 267.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 267.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 66.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 234.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 136.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 318.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 227.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 66.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 200.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 107.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 246.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 215.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 309.9 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 281.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 338.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 267.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 267.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 66.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 338.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 190.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 227.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 234.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 200.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 200.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 269.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 153.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 227.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 190.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 200.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 269.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 215.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 281.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 107.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 92.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 269.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 136.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 253.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 215.3 |
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 |
---|---|---|---|
TbGePt (mp-22324) | 0.0642 | 0.000 | 3 |
ErGePt (mp-13579) | 0.0653 | 0.000 | 3 |
LuGePt (mp-13580) | 0.1188 | 0.000 | 3 |
TmSiPt (mp-1095501) | 0.1459 | 0.000 | 3 |
YGePt (mp-1095607) | 0.0929 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.7123 | 0.000 | 4 |
HoCu2 (mp-30584) | 0.3327 | 0.000 | 2 |
CaAg2 (mp-13270) | 0.3260 | 0.000 | 2 |
EuAg2 (mp-1436) | 0.2625 | 0.000 | 2 |
LuCu2 (mp-1025122) | 0.3118 | 0.000 | 2 |
PuCu2 (mp-1025032) | 0.3279 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ge_d Pt |
Final Energy/Atom-6.2317 eV |
Corrected Energy-74.7809 eV
-74.7809 eV = -74.7809 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)