Final Magnetic Moment0.243 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 / Atom0.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density8.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHo |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | <0 0 1> | 78.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 221.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 124.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 120.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 139.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 60.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 329.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 322.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 161.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 115.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 33.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 174.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 60.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 146.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 139.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 184.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 270.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 161.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 115.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 322.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 221.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 322.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 161.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 221.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 313.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 293.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 241.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 161.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 184.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | 23 | 24 | 0 | 0 | 0 |
23 | 80 | 24 | 0 | 0 | 0 |
24 | 24 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.3 | -3.3 | -3 | 0 | 0 | 0 |
-3.3 | 14.3 | -3 | 0 | 0 | 0 |
-3 | -3 | 13.1 | 0 | 0 | 0 |
0 | 0 | 0 | 37.2 | 0 | 0 |
0 | 0 | 0 | 0 | 37.2 | 0 |
0 | 0 | 0 | 0 | 0 | 35.3 |
Shear Modulus GV28 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.23 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.575 | 31.470 | 2.355 | 2.087 | |||
pack_evans_james | -4.575 | 31.470 | 0.262 | 2.033 | |||
vinet | -4.575 | 31.465 | 2.373 | 3.070 | |||
tait | -4.575 | 31.457 | 0.265 | 4.108 | |||
birch_euler | -4.575 | 31.460 | 0.298 | -0.921 | |||
pourier_tarantola | -4.575 | 31.466 | 0.044 | 1.041 | |||
birch_lagrange | -4.577 | 31.474 | 0.157 | 4.894 | |||
murnaghan | -4.574 | 31.483 | 0.258 | 1.979 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2688 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1637 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3954 | 0.193 | 4 |
PmY (mp-984695) | 0.0017 | 0.021 | 2 |
Sm3Ho (mp-979899) | 0.0080 | 0.022 | 2 |
Sm3Dy (mp-979355) | 0.0053 | 0.023 | 2 |
IrRu (mp-974421) | 0.0015 | 0.006 | 2 |
Ru3W (mp-862655) | 0.0055 | 0.000 | 2 |
Sm (mp-68) | 0.0033 | 0.022 | 1 |
Dy (mp-1057889) | 0.0033 | 0.018 | 1 |
Tb (mp-1059813) | 0.0032 | 0.019 | 1 |
Lu (mp-1059288) | 0.0033 | 0.000 | 1 |
Er (mp-1057464) | 0.0049 | 0.007 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 |
Final Energy/Atom-4.5721 eV |
Corrected Energy-9.1441 eV
-9.1441 eV = -9.1441 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)