Final Magnetic Moment3.614 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.141 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.188 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. |
Density9.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTh2Fe7 + Fe |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
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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 1> | 272.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 307.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 142.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 184.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 177.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 333.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 284.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 167.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 82.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 151.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 143.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 142.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 106.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 125.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 222.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 167.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 284.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 164.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 142.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 328.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 307.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 167.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 284.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 82.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 89.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 328.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 284.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 363.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 89.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 242.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 80 | 59 | 0 | 0 | -1 |
80 | 165 | 59 | 0 | 0 | -1 |
59 | 59 | 75 | 0 | 0 | 1 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
-1 | -1 | 1 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.2 | -2.6 | -5.2 | 0 | 0 | 0.3 |
-2.6 | 9.2 | -5.2 | 0 | 0 | 0.4 |
-5.2 | -5.2 | 21.6 | 0 | 0 | -0.8 |
0 | 0 | 0 | 15.7 | 0 | 0 |
0 | 0 | 0 | 0 | 15.7 | 0 |
0.3 | 0.4 | -0.8 | 0 | 0 | 23.6 |
Shear Modulus GV48 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy1.24 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0739 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0173 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0722 | 0.080 | 3 |
UGa3Pd2 (mp-20899) | 0.0470 | 0.041 | 3 |
LaGa3Pd2 (mp-21201) | 0.0619 | 0.000 | 3 |
DyZn5 (mp-30627) | 0.0064 | 0.011 | 2 |
SmZn5 (mp-567406) | 0.0057 | 0.003 | 2 |
LaNi5 (mp-2317) | 0.0021 | 0.000 | 2 |
PrNi5 (mp-2370) | 0.0040 | 0.000 | 2 |
PrCu5 (mp-2462) | 0.0113 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Fe_pv |
Final Energy/Atom-8.1527 eV |
Corrected Energy-48.9161 eV
-48.9161 eV = -48.9161 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)