Final Magnetic Moment7.213 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 / Atom-0.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density9.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoCo3 + Co |
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.
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> | <0 0 1> | 187.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 135.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 118.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 77.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 77.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 312.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 142.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 310.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 155.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 199.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 271.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 284.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 96.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 56.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 268.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 234.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 100.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 284.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 271.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 256.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 310.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 193.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 276.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 158.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 199.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 271.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 77.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 118.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 232.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 329.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 251.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 199.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
150 | 117 | 109 | 0 | 0 | -3 |
117 | 166 | 113 | 0 | 0 | -11 |
109 | 113 | 253 | 0 | 0 | -3 |
0 | 0 | 0 | 46 | -0 | 0 |
0 | 0 | 0 | -0 | 45 | 0 |
-3 | -11 | -3 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.3 | -9.9 | -2.7 | 0 | 0 | -3.1 |
-9.9 | 15 | -2.3 | 0 | 0 | 5.4 |
-2.7 | -2.3 | 6.2 | 0 | 0 | -0.5 |
0 | 0 | 0 | 21.9 | 0.1 | 0 |
0 | 0 | 0 | 0.1 | 22 | 0 |
-3.1 | 5.4 | -0.5 | 0 | 0 | 41.3 |
Shear Modulus GV39 GPa |
Bulk Modulus KV139 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR131 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH135 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0232 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0335 | 0.000 | 3 |
CeZn3Pd2 (mp-13118) | 0.1189 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0076 | 0.041 | 3 |
LaGa3Pd2 (mp-21201) | 0.1126 | 0.000 | 3 |
ErCo5 (mp-2740) | 0.0151 | 0.013 | 2 |
LaIr5 (mp-1384) | 0.0089 | 0.065 | 2 |
YCo5 (mp-1077022) | 0.0090 | 0.000 | 2 |
SmNi5 (mp-1075) | 0.0027 | 0.000 | 2 |
SmCu5 (mp-227) | 0.0054 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Co |
Final Energy/Atom-6.8056 eV |
Corrected Energy-40.8337 eV
-40.8337 eV = -40.8337 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)