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-0.336 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density9.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgPd5 |
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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.000 | 142.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.000 | 264.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.000 | 264.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.002 | 264.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.003 | 183.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.003 | 142.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.006 | 264.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.007 | 61.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.012 | 200.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.014 | 142.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.015 | 61.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.023 | 61.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.024 | 61.1 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.027 | 209.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 0.032 | 140.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.033 | 279.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.035 | 209.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.035 | 183.4 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.036 | 279.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.036 | 183.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.042 | 279.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.052 | 209.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.064 | 209.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.066 | 163.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.069 | 116.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.069 | 200.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.072 | 101.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.075 | 264.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.075 | 61.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.076 | 61.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.081 | 231.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.081 | 183.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.101 | 264.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.109 | 264.9 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.112 | 305.6 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.119 | 264.9 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.121 | 305.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.125 | 366.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.127 | 101.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.162 | 264.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.162 | 264.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.162 | 133.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.166 | 366.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.178 | 200.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.215 | 267.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.216 | 264.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.237 | 142.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.241 | 224.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.248 | 264.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.248 | 264.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
209 | 118 | 94 | 0 | 0 | 0 |
118 | 209 | 94 | -0 | 0 | 0 |
94 | 94 | 223 | 0 | 0 | 0 |
0 | -0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -3.5 | -1.7 | -0.1 | 0 | 0 |
-3.5 | 7.5 | -1.7 | 0.1 | 0 | 0 |
-1.7 | -1.7 | 5.9 | 0 | 0 | 0 |
-0.1 | 0.1 | 0 | 29.8 | 0 | 0 |
0 | 0 | 0 | 0 | 29.8 | -0.2 |
0 | 0 | 0 | 0 | -0.2 | 22 |
Shear Modulus GV45 GPa |
Bulk Modulus KV139 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR139 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH139 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2536 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2008 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3957 | 0.193 | 4 |
Sm3I (mp-979293) | 0.0116 | 0.370 | 2 |
CdAg3 (mp-865910) | 0.0118 | 0.006 | 2 |
Mg3Cd (mp-30490) | 0.0130 | 0.000 | 2 |
Rb (mp-975129) | 0.0207 | 0.010 | 1 |
Cu (mp-989782) | 0.0197 | 0.008 | 1 |
Pb (mp-20745) | 0.0188 | 0.014 | 1 |
Ba (mp-56) | 0.0203 | 0.016 | 1 |
Mg (mp-153) | 0.0195 | 0.006 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pd |
Final Energy/Atom-4.9163 eV |
Corrected Energy-29.4980 eV
-29.4980 eV = -29.4980 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)