Final Magnetic Moment0.053 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-0.776 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. |
Density12.67 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 203.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 203.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 289.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 199.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 227.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 284.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 201.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 145.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 162.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 251.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 284.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 251.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 162.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 284.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 261.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 162.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 199.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 261.5 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 203.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 113.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 122.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 261.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 325.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 284.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 290.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 203.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 227.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.4 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 284.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 319.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 284.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 28.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 116.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 116.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 85.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 203.3 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 201.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
255 | 119 | 99 | 0 | 0 | 0 |
119 | 255 | 99 | 0 | 0 | 0 |
99 | 99 | 218 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -1.9 | -1.6 | 0 | 0 | 0 |
-1.9 | 5.4 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 31.9 | 0 | 0 |
0 | 0 | 0 | 0 | 31.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.7 |
Shear Modulus GV54 GPa |
Bulk Modulus KV151 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg6SnB (mp-1099300) | 0.2624 | 0.445 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4339 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3409 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4521 | 0.193 | 4 |
Hg3Sb (mp-977242) | 0.0528 | 0.174 | 2 |
Mg5Cd (mp-1094796) | 0.0592 | 0.034 | 2 |
Si3B (mp-972733) | 0.0465 | 0.922 | 2 |
Mg5Zn (mp-1094425) | 0.0472 | 0.057 | 2 |
PaPt3 (mp-862858) | 0.0502 | 0.000 | 2 |
Xe (mp-972256) | 0.2686 | 0.000 | 1 |
Cr (mp-89) | 0.0740 | 0.420 | 1 |
Tl (mp-972351) | 0.2143 | 0.000 | 1 |
Er (mp-99) | 0.2696 | 0.010 | 1 |
Ce (mp-20736) | 0.0897 | 0.097 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pa Pd |
Final Energy/Atom-7.0371 eV |
Corrected Energy-56.2964 eV
-56.2964 eV = -56.2964 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)