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 / Atom0.020 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density8.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3Ge |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.009 | 177.5 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.009 | 231.1 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 0.010 | 157.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.010 | 67.4 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.010 | 147.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.012 | 305.7 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.014 | 154.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.016 | 165.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.019 | 250.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.028 | 165.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.031 | 157.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.035 | 314.4 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.036 | 231.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.037 | 123.6 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.039 | 33.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.040 | 96.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.040 | 72.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.040 | 340.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.041 | 267.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.041 | 77.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.042 | 33.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.043 | 165.0 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 0.044 | 297.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.050 | 165.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.054 | 288.7 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.055 | 217.7 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.061 | 173.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 0.064 | 177.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.065 | 154.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.066 | 231.1 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.068 | 67.4 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.074 | 89.9 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.076 | 250.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.078 | 247.3 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.082 | 173.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.091 | 288.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.091 | 173.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.092 | 314.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 0.096 | 191.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.102 | 112.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.105 | 191.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.113 | 112.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.115 | 165.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.125 | 165.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.126 | 165.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.127 | 211.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.129 | 165.0 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.129 | 157.2 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 0.134 | 147.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 0.134 | 236.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
182 | 90 | 95 | 0 | 0 | 0 |
90 | 179 | 96 | 0 | 0 | 0 |
95 | 96 | 185 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -2.7 | -2.9 | 0 | 0 | 0 |
-2.7 | 8.6 | -3.1 | 0 | 0 | 0 |
-2.9 | -3.1 | 8.5 | 0 | 0 | 0 |
0 | 0 | 0 | 22.3 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 23.8 |
Shear Modulus GV43 GPa |
Bulk Modulus KV123 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR123 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH123 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2503 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1182 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3618 | 0.193 | 4 |
YbSm3 (mp-981364) | 0.0408 | 0.085 | 2 |
Re3Sn (mp-974426) | 0.0398 | 0.544 | 2 |
Mg3Ga (mp-1094652) | 0.0407 | 0.031 | 2 |
Mg5Cd (mp-1094704) | 0.0378 | 0.040 | 2 |
Sm (mp-68) | 0.0758 | 0.021 | 1 |
Dy (mp-1057889) | 0.0758 | 0.019 | 1 |
Ti (mp-46) | 0.0752 | 0.004 | 1 |
Ca (mp-1064227) | 0.0639 | 0.001 | 1 |
Ho (mp-1058701) | 0.0758 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ge_d |
Final Energy/Atom-4.2089 eV |
Corrected Energy-33.6709 eV
-33.6709 eV = -33.6709 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)