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-0.025 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density6.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Te + GeTe + Te |
Band Gap0.074 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 138.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 290.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 277.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 177.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 138.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 207.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 181.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 279.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 279.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 310.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 177.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 277.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 207.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 290.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 301.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 69.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 295.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 290.5 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 98.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 211.3 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 294.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 277.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 138.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 209.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 301.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 138.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 277.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 209.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 241.3 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 114.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 301.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 -1 0> | 294.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 241.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 241.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 211.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 241.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 138.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 277.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 279.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 301.7 |
TeO2 (mp-2125) | <1 1 1> | <0 1 1> | 207.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 207.9 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 242.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 -1 0> | 294.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 70.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 207.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.75159 | -0.17705 | -0.35708 | -0.05976 | 0.22412 | 0.32452 |
0.99992 | 0.76278 | 1.50581 | 0.13752 | -0.54867 | -0.41860 |
0.30375 | 0.21837 | 0.09809 | 0.18124 | -0.22469 | -0.22863 |
Piezoelectric Modulus ‖eij‖max2.28505 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-2.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
21.67 | 4.02 | 2.20 |
3.99 | 21.69 | 2.79 |
2.10 | 2.77 | 21.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
35.14 | -5.35 | -0.78 |
-5.38 | 48.09 | 10.32 |
-0.88 | 10.30 | 30.45 |
Polycrystalline dielectric constant
εpoly∞
21.51
|
Polycrystalline dielectric constant
εpoly
37.89
|
Refractive Index n4.64 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Ge_d Te |
Final Energy/Atom-3.1011 eV |
Corrected Energy-46.5158 eV
-46.5158 eV = -46.5158 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)