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-0.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.257 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 265.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 172.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 265.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 265.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 172.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 265.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 265.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 193.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 265.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 265.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 265.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 172.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 176.7 |
C (mp-48) | <1 0 0> | <0 1 0> | 172.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 265.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 265.1 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 265.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 193.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 172.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 265.1 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 172.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 265.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 265.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 265.1 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.03413 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.05165 | 0.00000 | 0.00000 |
0.06623 | -0.09015 | 0.07018 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.13206 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.74 | -0.00 | 0.00 |
-0.00 | 5.28 | -0.00 |
0.00 | -0.00 | 4.02 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.00 | -0.00 | 0.00 |
-0.00 | 8.64 | -0.00 |
0.00 | -0.00 | 5.13 |
Polycrystalline dielectric constant
εpoly∞
4.68
|
Polycrystalline dielectric constant
εpoly
6.92
|
Refractive Index n2.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaGeS4 (mp-675437) | 0.4842 | 0.167 | 3 |
RbBS3 (mp-9047) | 0.5295 | 0.000 | 3 |
TlBS3 (mp-28809) | 0.4621 | 0.007 | 3 |
K2B2S7 (mp-4351) | 0.5364 | 0.000 | 3 |
GaPS4 (mp-30979) | 0.4610 | 0.000 | 3 |
CsAgPSe3 (mp-865980) | 0.7057 | 0.000 | 4 |
Cu3P8(S2Cl)3 (mp-559558) | 0.6563 | 0.000 | 4 |
TlCuPSe3 (mp-569129) | 0.7288 | 0.000 | 4 |
TlInSiS4 (mp-556744) | 0.7076 | 0.000 | 4 |
GaAg(PSe3)2 (mp-654129) | 0.6913 | 0.000 | 4 |
ZnI2 (mp-27161) | 0.4920 | 0.000 | 2 |
GeS2 (mp-622213) | 0.4285 | 0.049 | 2 |
Ge4Se9 (mp-680333) | 0.4312 | 0.027 | 2 |
GeS2 (mp-572892) | 0.3097 | 0.030 | 2 |
GeSe2 (mp-540625) | 0.3595 | 0.021 | 2 |
Explore more synthesis descriptions for materials of composition GeS2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d S |
Final Energy/Atom-4.6239 eV |
Corrected Energy-89.2653 eV
Uncorrected energy = -83.2293 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Corrected energy = -89.2653 eV
|
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)