Final Magnetic Moment0.507 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 / Atom0.367 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.367 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. |
Density7.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYb + Zr |
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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 0> | 321.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 272.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 192.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 64.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 90.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 321.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 128.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 90.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 64.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 111.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 321.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 321.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 257.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 321.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 90.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 321.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 321.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 64.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 321.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 257.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 90.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 257.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 192.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 181.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 272.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 192.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 321.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 64.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 128.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 321.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 90.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 111.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 272.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 192.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 321.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 181.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 272.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 321.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 64.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 90.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 64.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 272.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 90.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 321.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 128.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 90.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 321.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 26 | 26 | 0 | 0 | 0 |
26 | 39 | 26 | 0 | 0 | 0 |
26 | 26 | 39 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
55.7 | -22.3 | -22.3 | 0 | 0 | 0 |
-22.3 | 55.7 | -22.3 | 0 | 0 | 0 |
-22.3 | -22.3 | 55.7 | 0 | 0 | 0 |
0 | 0 | 0 | 32.1 | 0 | 0 |
0 | 0 | 0 | 0 | 32.1 | 0 |
0 | 0 | 0 | 0 | 0 | 32.1 |
Shear Modulus GV21 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy3.68 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PmSmHg2 (mp-983063) | 0.0000 | 0.000 | 3 |
RbNa2Sb (mp-975275) | 0.0000 | 0.014 | 3 |
Nd2ZnGa (mp-976344) | 0.0000 | 0.008 | 3 |
Li2LaPb (mp-861893) | 0.0000 | 0.000 | 3 |
LiY2Ru (mp-862673) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
GeBi3 (mp-973623) | 0.0000 | 0.226 | 2 |
Yb3Mg (mp-980034) | 0.0000 | 0.063 | 2 |
Mn3Ge (mp-1066718) | 0.0000 | 0.000 | 2 |
Rb3Mo (mp-974933) | 0.0000 | 1.208 | 2 |
LaH3 (mp-1018144) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Zr_sv |
Final Energy/Atom-2.9246 eV |
Corrected Energy-11.6983 eV
-11.6983 eV = -11.6983 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)