Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.786 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. |
Density11.42 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 225.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 293.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 225.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 228.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 163.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 293.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 326.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 169.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 332.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 225.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 195.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 97.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 332.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 228.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 207.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 332.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 258.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 121.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 282.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 277.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 295.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 69.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 293.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 147.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 113.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 277.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 225.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 282.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 258.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 259.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 184.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 293.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 293.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 195.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 228.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 228.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 258.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
149 | 77 | 46 | 0 | 0 | 0 |
77 | 149 | 46 | 0 | 0 | 0 |
46 | 46 | 120 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | -4.3 | -2 | 0 | 0 | 0 |
-4.3 | 9.5 | -2 | 0 | 0 | 0 |
-2 | -2 | 9.9 | 0 | 0 | 0 |
0 | 0 | 0 | 18.4 | 0 | 0 |
0 | 0 | 0 | 0 | 18.4 | 0 |
0 | 0 | 0 | 0 | 0 | 27.6 |
Shear Modulus GV46 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR81 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScSiAu (mp-9023) | 0.1201 | 0.000 | 3 |
DyGeAu (mp-22149) | 0.0539 | 0.000 | 3 |
TbGeAu (mp-1019278) | 0.1587 | 0.000 | 3 |
TmGeAu (mp-1072888) | 0.0537 | 0.000 | 3 |
YGeAu (mp-10098) | 0.1225 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.5296 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.6104 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.6182 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.5250 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.6038 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.1762 | 0.000 | 2 |
BaTl2 (mp-30434) | 0.1480 | 0.000 | 2 |
CaGa2 (mp-11284) | 0.0413 | 0.000 | 2 |
YbGa2 (mp-2178) | 0.1401 | 0.000 | 2 |
SrTl2 (mp-30877) | 0.2150 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Ge_d Au |
Final Energy/Atom-4.9461 eV |
Corrected Energy-29.6764 eV
-29.6764 eV = -29.6764 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)