Final Magnetic Moment0.006 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-0.059 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbMg2 + Yb |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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) | <0 0 1> | <1 0 0> | 280.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 242.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 77.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 242.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 110.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 155.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 140.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 198.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 242.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 77.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 27.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 154.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 358.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 215.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 188.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 198.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 77.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 31.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 54.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 54.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 296.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 77.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 188.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 280.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 15.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 108.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 198.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 220.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 198.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 202.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 140.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 198.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 233.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 342.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 27 | 27 | 0 | 0 | 0 |
27 | 27 | 27 | 0 | 0 | 0 |
27 | 27 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-3679 | 1843.8 | 1843.8 | -1.6 | 0 | 0 |
1843.8 | -3671.1 | 1841.8 | 3.1 | 0 | 0 |
1843.8 | 1841.8 | -3671.1 | -1.6 | 0 | 0 |
-1.6 | 3.1 | -1.6 | 42.4 | 0 | 0 |
0 | 0 | 0 | 0 | 42.5 | 0 |
0 | 0 | 0 | 0 | 0 | 42.5 |
Shear Modulus GV14 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy-314.17 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnIn2W (mp-632623) | 0.1705 | 0.703 | 3 |
ThInAg2 (mp-862932) | 0.1419 | 0.000 | 3 |
Na2SrFe (mp-631880) | 0.2154 | 0.656 | 3 |
GdCdPd2 (mp-866034) | 0.2054 | 0.032 | 3 |
UAl2Cu (mp-1064586) | 0.1968 | 0.474 | 3 |
VFeCoGe (mp-1063914) | 0.2505 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.2505 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.2505 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.2505 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.2505 | 0.029 | 4 |
YbGa (mp-396) | 0.0938 | 0.000 | 2 |
MgCr (mp-973060) | 0.0201 | 0.585 | 2 |
FeSe (mp-1018075) | 0.0974 | 0.524 | 2 |
TiCu (mp-11364) | 0.1071 | 0.083 | 2 |
MnNi (mp-1797) | 0.1234 | 0.037 | 2 |
Hg (mp-1017981) | 0.0834 | 0.001 | 1 |
S (mp-1063988) | 0.2438 | 1.137 | 1 |
Sc (mp-10641) | 0.1309 | 0.102 | 1 |
Sb (mp-7761) | 0.2431 | 0.239 | 1 |
V (mp-146) | 0.1968 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Mg_pv |
Final Energy/Atom-1.6291 eV |
Corrected Energy-3.2583 eV
-3.2583 eV = -3.2583 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)