Final Magnetic Moment1.796 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.297 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.144 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. |
Density8.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYb2Ge + Yb(FeGe)2 + Fe |
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 |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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 1> | <0 0 1> | 294.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 334.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 253.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 210.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 267.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 267.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 120.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 190.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 167.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 126.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 126.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 133.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 316.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 190.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 112.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 147.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 168.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 168.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 253.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 225.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 168.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 337.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 225.3 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 233.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 168.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 225.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 294.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 300.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 294.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 197.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 294.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 126.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 190.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 316.7 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 207.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 200.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 294.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 233.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 100.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 316.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 66.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 300.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 197.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 366.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 140.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 281.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 112.6 |
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 |
---|---|---|---|
HfSiMo (mp-22258) | 0.4688 | 0.000 | 3 |
RbAg3Te2 (mp-10481) | 0.4661 | 0.000 | 3 |
HfNbP (mp-22637) | 0.4328 | 0.000 | 3 |
ZrNbP (mp-4500) | 0.4437 | 0.000 | 3 |
HfGeMo (mp-1095449) | 0.4748 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.7140 | 0.106 | 4 |
K4Sn9 (mp-570900) | 0.4020 | 0.000 | 2 |
Mg2Si3 (mp-1073157) | 0.4790 | 0.236 | 2 |
MgSi (mp-1073735) | 0.4542 | 0.204 | 2 |
MgSi (mp-1073754) | 0.5195 | 0.158 | 2 |
V2P (mp-20541) | 0.4487 | 0.000 | 2 |
Rb (mp-640416) | 0.4955 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Fe_pv Ge_d |
Final Energy/Atom-5.1746 eV |
Corrected Energy-31.0479 eV
-31.0479 eV = -31.0479 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)