Final Magnetic Moment0.827 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-0.408 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. |
Density10.39 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
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) | <0 0 1> | <1 1 1> | 280.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 120.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 144.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 316.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 201.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 275.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 137.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 78.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 373.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 98.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 201.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 272.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 210.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 238.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 288.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 273.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 280.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 259.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 157.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 196.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.6 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 160.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 157.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 272.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 120.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 157.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 334.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 98.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 68.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 137.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 98.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 272.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
258 | 150 | 130 | 0 | 0 | 0 |
150 | 258 | 130 | 0 | 0 | 0 |
130 | 130 | 319 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -3 | -1.3 | 0 | 0 | 0 |
-3 | 6.3 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.2 | 0 | 0 | 0 |
0 | 0 | 0 | 15.5 | 0 | 0 |
0 | 0 | 0 | 0 | 15.5 | 0 |
0 | 0 | 0 | 0 | 0 | 18.5 |
Shear Modulus GV65 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR183 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH184 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0299 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0864 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0945 | 0.074 | 3 |
CeZn3Pd2 (mp-13118) | 0.0664 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0574 | 0.041 | 3 |
HoNi5 (mp-992038) | 0.0014 | 0.000 | 2 |
HoCu5 (mp-30585) | 0.0046 | 0.000 | 2 |
ErNi5 (mp-990972) | 0.0050 | 0.000 | 2 |
DyNi5 (mp-1179) | 0.0031 | 0.000 | 2 |
SrAg5 (mp-2410) | 0.0056 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Ni_pv |
Final Energy/Atom-6.4606 eV |
Corrected Energy-38.7637 eV
-38.7637 eV = -38.7637 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)