Final Magnetic Moment0.002 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-0.404 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density7.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd4Ge7 + Ge |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 191.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 212.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 174.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 251.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 191.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 134.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 234.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 348.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 154.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 328.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 77.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 219.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 67.1 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 191.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 290.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 191.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 174.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 33.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 135.5 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 135.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 246.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 309.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 135.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 116.1 |
MoS2 (mp-1434) | <1 1 0> | <1 1 1> | 234.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 77.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 232.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 246.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 174.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 246.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 290.4 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 191.6 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 167.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 116.1 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 219.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 100.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 290.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 234.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 246.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 33.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 167.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 82.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 234.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 154.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 219.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 348.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 54.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
32 | 18 | 18 | 0 | 0 | 0 |
18 | 32 | 18 | 0 | 0 | 0 |
18 | 18 | 32 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
52.4 | -18.9 | -18.9 | 0 | 0 | 0 |
-18.9 | 52.4 | -18.9 | 0 | 0 | 0 |
-18.9 | -18.9 | 52.4 | 0 | 0 | 0 |
0 | 0 | 0 | 21.8 | 0 | 0 |
0 | 0 | 0 | 0 | 21.8 | 0 |
0 | 0 | 0 | 0 | 0 | 21.8 |
Shear Modulus GV30 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy5.62 |
Poisson's Ratio0.13 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Al3Zn (mp-983585) | 0.0000 | 0.025 | 2 |
EuPb3 (mp-20309) | 0.0000 | 0.000 | 2 |
Np3Sn (mp-571075) | 0.0000 | 0.275 | 2 |
Rb3Pt (mp-1067281) | 0.0000 | 0.239 | 2 |
ErSn3 (mp-11372) | 0.0000 | 0.031 | 2 |
Sn (mp-1022725) | 0.0000 | 0.054 | 1 |
Mg (mp-1056702) | 0.0000 | 0.000 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.000 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Ge_d |
Final Energy/Atom-5.0634 eV |
Corrected Energy-20.2536 eV
-20.2536 eV = -20.2536 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)