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-0.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density7.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbH2 |
Band Gap0.122 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 204.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 204.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 247.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 123.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 151.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 165.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 123.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 145.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 262.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 247.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 202.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 145.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 145.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 320.9 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 252.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 165.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 165.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.0 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 303.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 82.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 288.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 41.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 50.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 262.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 202.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 50.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 145.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 58.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 101.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 87.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 330.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 82.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 330.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 233.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 165.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 202.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 262.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 262.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 202.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 202.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 288.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 247.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 202.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 23 | 23 | 0 | 0 | 0 |
23 | 99 | 23 | 0 | 0 | 0 |
23 | 23 | 99 | 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) |
|||||
---|---|---|---|---|---|
11.1 | -2.1 | -2.1 | -0.0 | 0.0 | -0.0 |
-2.1 | 11.1 | -2.1 | 0.0 | -0.0 | 0.0 |
-2.1 | -2.1 | 11.1 | 0.0 | 0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 32.0 | -0.0 | 0.0 |
0.0 | -0.0 | 0.0 | -0.0 | 32.0 | 0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 0.0 | 32.0 |
Shear Modulus GV34 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCrAg (mp-631575) | 0.0000 | 0.915 | 3 |
NiBTe (mp-631540) | 0.0000 | 0.933 | 3 |
BiBTe (mp-631511) | 0.0000 | 1.253 | 3 |
CdNiP (mp-631410) | 0.0000 | 0.860 | 3 |
TiNiSn (mp-22782) | 0.0000 | 0.700 | 3 |
Sr2Ir (mp-1062620) | 0.0000 | 0.043 | 2 |
Al2Au (mp-2647) | 0.0000 | 0.000 | 2 |
Li2Te (mp-2530) | 0.0000 | 0.000 | 2 |
Sr2Rh (mp-1063245) | 0.0000 | 0.003 | 2 |
EuF2 (mp-561850) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 H |
Final Energy/Atom-3.3179 eV |
Corrected Energy-9.9536 eV
-9.9536 eV = -9.9536 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)