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-0.118 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. |
Density18.81 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 189.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 70.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 165.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 283.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 139.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 118.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 236.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 139.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 145.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 307.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 244.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 212.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 165.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 334.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 163.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 286.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 189.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 327.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 69.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 128.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 244.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 245.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 139.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 283.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 139.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 118.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 314.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 165.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 103.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 118.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 204.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 307.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 204.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 244.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 314.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 174.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 212.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 283.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 180.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
473 | 133 | 160 | 0 | 0 | 0 |
133 | 473 | 160 | 0 | 0 | 0 |
160 | 160 | 533 | 0 | 0 | 0 |
0 | 0 | 0 | 97 | 0 | 0 |
0 | 0 | 0 | 0 | 97 | 0 |
0 | 0 | 0 | 0 | 0 | 170 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.5 | -0.6 | 0 | 0 | 0 |
-0.5 | 2.5 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | 10.3 | 0 | 0 |
0 | 0 | 0 | 0 | 10.3 | 0 |
0 | 0 | 0 | 0 | 0 | 5.9 |
Shear Modulus GV141 GPa |
Bulk Modulus KV265 GPa |
Shear Modulus GR131 GPa |
Bulk Modulus KR263 GPa |
Shear Modulus GVRH136 GPa |
Bulk Modulus KVRH264 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2564 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1055 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3596 | 0.193 | 4 |
Sm3Np (mp-982729) | 0.0137 | 0.398 | 2 |
Tm3Mg (mp-980660) | 0.0072 | 0.040 | 2 |
MnZn3 (mp-975079) | 0.0210 | 0.209 | 2 |
Zn3Cu (mp-972042) | 0.0102 | 0.000 | 2 |
ReRh3 (mp-867865) | 0.0220 | 0.000 | 2 |
Pr (mp-1059256) | 0.0710 | 0.029 | 1 |
Ru (mp-33) | 0.0760 | 0.000 | 1 |
Os (mp-49) | 0.0760 | 0.000 | 1 |
Fe (mp-136) | 0.0760 | 0.097 | 1 |
Ca (mp-1064227) | 0.0703 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ir |
Final Energy/Atom-9.0374 eV |
Corrected Energy-72.2994 eV
-72.2994 eV = -72.2994 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)