Final Magnetic Moment3.256 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.292 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density8.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGePd + Mn3Ge + GePd2 |
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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.002 | 115.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.003 | 154.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.005 | 115.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.007 | 154.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.011 | 309.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.012 | 193.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 0.020 | 282.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.021 | 115.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.024 | 154.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.026 | 270.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.028 | 154.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.031 | 317.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.032 | 165.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.034 | 38.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.034 | 38.6 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.045 | 142.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.047 | 193.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.052 | 270.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.055 | 262.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.057 | 38.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.058 | 214.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.060 | 282.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.064 | 262.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.067 | 123.7 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.072 | 214.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.073 | 285.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.078 | 262.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.079 | 115.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.079 | 115.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.080 | 270.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.085 | 154.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.086 | 285.8 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.091 | 181.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.091 | 226.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.092 | 169.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.102 | 270.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.103 | 285.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.103 | 71.4 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.115 | 214.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.116 | 282.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.116 | 119.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.117 | 226.8 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.119 | 214.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.120 | 206.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.124 | 339.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.126 | 214.3 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.127 | 285.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.129 | 193.1 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.130 | 214.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.134 | 190.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 125 | 113 | 0 | 0 | 0 |
125 | 174 | 113 | 0 | 0 | 0 |
113 | 113 | 129 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15 | -5.3 | -8.5 | 0 | 0 | 0 |
-5.3 | 15 | -8.5 | 0 | 0 | 0 |
-8.5 | -8.5 | 22.7 | 0 | 0 | 0 |
0 | 0 | 0 | 15.2 | 0 | 0 |
0 | 0 | 0 | 0 | 15.2 | 0 |
0 | 0 | 0 | 0 | 0 | 40.7 |
Shear Modulus GV40 GPa |
Bulk Modulus KV131 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy1.85 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErInAu (mp-30375) | 0.1422 | 0.000 | 3 |
HoSnPt (mp-30733) | 0.1165 | 0.000 | 3 |
YbInPt (mp-1078378) | 0.0857 | 0.000 | 3 |
LuSnPt (mp-1079727) | 0.1007 | 0.000 | 3 |
TmSnPt (mp-1080806) | 0.0966 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.7232 | 0.000 | 4 |
Mg3Al9FeSi5 (mp-7062) | 0.6108 | 0.006 | 4 |
Mg3Al8FeSi6 (mp-571315) | 0.6763 | 0.141 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.6450 | 0.088 | 4 |
SiPd2 (mp-697068) | 0.2253 | 0.000 | 2 |
USe2 (mp-8591) | 0.1176 | 0.032 | 2 |
Mn2P (mp-571176) | 0.2300 | 0.000 | 2 |
Mn2P (mp-1849) | 0.2248 | 0.000 | 2 |
US2 (mp-2849) | 0.2407 | 0.091 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ge_d Pd |
Final Energy/Atom-6.6130 eV |
Corrected Energy-59.5173 eV
-59.5173 eV = -59.5173 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)