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 / Atom0.116 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.116 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. |
Density6.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn + 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 286.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 190.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 145.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 222.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 318.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 290.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 228.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 290.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 174.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 254.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 230.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 79.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 181.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 326.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 290.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 138.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 349.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 290.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 228.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 143.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 260.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 163.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 230.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 206.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 15.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 143.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 206.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 206.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 238.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 238.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 97.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 238.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
81 | 39 | 46 | 0 | 0 | 0 |
39 | 81 | 46 | 0 | 0 | 0 |
46 | 46 | 100 | 0 | 0 | 0 |
0 | 0 | 0 | -0 | 0 | 0 |
0 | 0 | 0 | 0 | -0 | 0 |
0 | 0 | 0 | 0 | 0 | -6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.4 | -5.6 | -5.9 | 0 | 0 | 0 |
-5.6 | 18.4 | -5.9 | 0 | 0 | 0 |
-5.9 | -5.9 | 15.5 | 0 | 0 | 0 |
0 | 0 | 0 | -5980 | 0 | 0 |
0 | 0 | 0 | 0 | -5980 | 0 |
0 | 0 | 0 | 0 | 0 | -164.3 |
Shear Modulus GV7 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy-94.28 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0086 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0898 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.1056 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0905 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0984 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1773 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3223 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3685 | 0.193 | 4 |
Ce3Zn (mp-984772) | 0.0060 | 0.059 | 2 |
NbPd3 (mp-1135) | 0.0050 | 0.003 | 2 |
VPt (mp-2678) | 0.0074 | 0.000 | 2 |
TaPd3 (mp-30836) | 0.0063 | 0.000 | 2 |
MgTi3 (mp-1094376) | 0.0074 | 0.151 | 2 |
Pr (mp-97) | 0.0892 | 0.008 | 1 |
Sm (mp-21377) | 0.0914 | 0.010 | 1 |
Th (mp-37) | 0.0992 | 0.000 | 1 |
Rb (mp-12628) | 0.0839 | 0.015 | 1 |
La (mp-156) | 0.0057 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ge_d |
Final Energy/Atom-1.9830 eV |
Corrected Energy-7.9318 eV
-7.9318 eV = -7.9318 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)