Final Magnetic Moment0.435 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 / Atom-0.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Apply Gaussian smoothing:
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) | <1 1 0> | <1 1 0> | 125.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 127.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 25.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 146.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 73.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 146.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 104.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 25.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 83.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 221.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 250.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 41.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 179.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 188.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 44.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 146.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 208.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 188.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 83.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 188.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 332.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 167.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 295.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 104.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 132.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 280.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 73.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 167.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 62.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 188.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 221.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 179.1 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 334.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 188.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 188.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 132.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 221.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 229.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 102.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 229.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 250.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 188.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 332.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
71 | 49 | 49 | 0 | 0 | 0 |
49 | 71 | 49 | 0 | 0 | 0 |
49 | 49 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.6 | -13.4 | -13.4 | 0 | 0 | 0 |
-13.4 | 32.6 | -13.4 | 0 | 0 | 0 |
-13.4 | -13.4 | 32.6 | 0 | 0 | 0 |
0 | 0 | 0 | 44.1 | 0 | 0 |
0 | 0 | 0 | 0 | 44.1 | 0 |
0 | 0 | 0 | 0 | 0 | 44.1 |
Shear Modulus GV18 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.68 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyYHg2 (mp-971799) | 0.0000 | 0.009 | 3 |
Si2HgTe (mp-631331) | 0.0000 | 0.716 | 3 |
NpSnRh2 (mp-864834) | 0.0000 | 0.130 | 3 |
TmCdPd2 (mp-865982) | 0.0000 | 0.000 | 3 |
ErSnRu2 (mp-866285) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
CeHg (mp-702) | 0.0000 | 0.000 | 2 |
TmCu (mp-985) | 0.0000 | 0.000 | 2 |
SrCd (mp-30496) | 0.0000 | 0.000 | 2 |
HfIr (mp-1002122) | 0.0000 | 0.042 | 2 |
DyAs (mp-1010161) | 0.0000 | 0.490 | 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: Nd_3 Hg |
Final Energy/Atom-3.0114 eV |
Corrected Energy-6.0228 eV
-6.0228 eV = -6.0228 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)