Final Magnetic Moment0.204 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-0.263 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.213 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg5Pd2 |
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 283.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 122.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 70.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 283.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 283.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 212.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 70.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 70.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 283.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 212.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 212.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 212.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 212.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 283.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 212.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 283.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 212.3 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 122.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 212.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 122.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 283.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 212.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 283.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 70.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 122.6 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 283.0 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 245.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 70.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 212.3 |
Si (mp-149) | <1 1 1> | <1 0 0> | 212.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 212.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 283.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 212.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 283.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 212.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 70.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 212.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 283.0 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 212.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 212.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 212.3 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 122.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 283.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 245.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 212.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 283.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 141.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
28 | 51 | 37 | 0 | 0 | 0 |
51 | 28 | 37 | 0 | 0 | 0 |
37 | 37 | 101 | 0 | 0 | 0 |
0 | 0 | 0 | -8 | 0 | 0 |
0 | 0 | 0 | 0 | -8 | 0 |
0 | 0 | 0 | 0 | 0 | -12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-11.8 | 31.2 | -7.1 | 0 | 0 | 0 |
31.2 | -11.8 | -7.1 | 0 | 0 | 0 |
-7.1 | -7.1 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | -131.1 | 0 | 0 |
0 | 0 | 0 | 0 | -131.1 | 0 |
0 | 0 | 0 | 0 | 0 | -86 |
Shear Modulus GV-3 GPa |
Bulk Modulus KV45 GPa |
Shear Modulus GR-13 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH-8 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy-3.59 |
Poisson's Ratio0.60 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pd |
Final Energy/Atom-2.8826 eV |
Corrected Energy-80.7116 eV
-80.7116 eV = -80.7116 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)