Final Magnetic Moment0.001 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-0.347 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density5.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmB12 + TmB4 |
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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 1 1> | 346.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 259.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 249.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 164.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 212.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 199.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 259.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 212.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 282.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 83.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 212.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 201.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 201.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 86.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 212.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 115.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 282.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 199.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 249.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 212.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 164.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 66.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 201.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 144.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 282.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 23.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 201.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 133.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 201.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 212.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 28.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 249.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 212.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 212.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 266.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 164.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 346.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
452 | 29 | 29 | 0 | 0 | 0 |
29 | 452 | 29 | 0 | 0 | 0 |
29 | 29 | 452 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.1 | -0.1 | 0 | 0 | 0 |
-0.1 | 2.2 | -0.1 | 0 | 0 | 0 |
-0.1 | -0.1 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | 191 | 0 | 0 |
0 | 0 | 0 | 0 | 191 | 0 |
0 | 0 | 0 | 0 | 0 | 191 |
Shear Modulus GV88 GPa |
Bulk Modulus KV170 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR170 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH170 GPa |
Elastic Anisotropy46.11 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PuB6 (mp-505534) | 0.0022 | 0.005 | 2 |
LuB6 (mp-12660) | 0.0022 | 0.103 | 2 |
ErB6 (mp-1296) | 0.0022 | 0.064 | 2 |
CeB6 (mp-21343) | 0.0000 | 0.000 | 2 |
CeB6 (mp-1077855) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 B |
Final Energy/Atom-6.7117 eV |
Corrected Energy-46.9821 eV
-46.9821 eV = -46.9821 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)