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-0.015 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density8.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3Ge + Ge |
Band Gap0.099 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.001 | 264.5 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.003 | 264.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.003 | 37.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.006 | 92.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.006 | 87.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.006 | 113.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.007 | 109.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.010 | 123.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.020 | 196.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.022 | 185.1 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.034 | 113.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.035 | 92.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.035 | 113.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.036 | 43.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.037 | 43.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.038 | 61.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.038 | 61.7 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.038 | 246.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.043 | 92.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.046 | 21.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.046 | 264.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.046 | 87.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.048 | 130.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.049 | 37.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.051 | 43.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.052 | 61.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 0.062 | 188.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.062 | 240.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.071 | 21.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.072 | 92.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.080 | 92.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.081 | 188.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.083 | 246.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.083 | 174.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.084 | 151.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.085 | 246.8 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.090 | 264.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.090 | 113.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.091 | 113.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.098 | 43.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.100 | 283.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.101 | 61.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.102 | 308.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.104 | 109.1 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.111 | 264.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.111 | 196.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.119 | 37.8 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.119 | 151.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.121 | 339.4 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.126 | 264.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
248 | 107 | 107 | 0 | 0 | 0 |
107 | 248 | 107 | 0 | 0 | 0 |
107 | 107 | 248 | 0 | 0 | 0 |
0 | 0 | 0 | 95 | 0 | 0 |
0 | 0 | 0 | 0 | 95 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 5.5 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 10.5 | 0 | 0 |
0 | 0 | 0 | 0 | 10.5 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV85 GPa |
Bulk Modulus KV154 GPa |
Shear Modulus GR83 GPa |
Bulk Modulus KR154 GPa |
Shear Modulus GVRH84 GPa |
Bulk Modulus KVRH154 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.27 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.55617 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.55617 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.55617 |
Piezoelectric Modulus ‖eij‖max0.55617 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
96.14 | 0.00 | 0.00 |
0.00 | 96.14 | 0.00 |
0.00 | 0.00 | 96.14 |
Dielectric Tensor εij (total) |
||
---|---|---|
119.76 | 0.00 | 0.00 |
0.00 | 119.76 | 0.00 |
0.00 | 0.00 | 119.76 |
Polycrystalline dielectric constant
εpoly∞
96.14
|
Polycrystalline dielectric constant
εpoly
119.76
|
Refractive Index n9.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrGe (mp-20861) | 0.0841 | 0.130 | 2 |
CoGe (mp-10692) | 0.0564 | 0.006 | 2 |
SiTc (mp-1079910) | 0.0841 | 0.000 | 2 |
MnGe (mp-1078464) | 0.0467 | 0.123 | 2 |
FeSi (mp-871) | 0.0372 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ge_d |
Final Energy/Atom-6.5582 eV |
Corrected Energy-52.4656 eV
-52.4656 eV = -52.4656 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)