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-0.755 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeS2 |
Band Gap2.599 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.001 | 66.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.002 | 33.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.004 | 267.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.004 | 267.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.009 | 167.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.010 | 133.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.010 | 33.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.010 | 249.6 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.011 | 297.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.012 | 167.4 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.015 | 312.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.015 | 187.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.015 | 167.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.016 | 187.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.018 | 297.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.020 | 315.9 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.020 | 187.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.022 | 187.2 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.022 | 187.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.024 | 33.5 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.026 | 263.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.031 | 267.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.032 | 167.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.035 | 267.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.035 | 210.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.035 | 301.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.035 | 33.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.036 | 148.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 0.036 | 263.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 0.038 | 312.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.040 | 301.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.040 | 301.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.044 | 167.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.045 | 223.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.045 | 297.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.046 | 234.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.046 | 62.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.047 | 267.8 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.048 | 301.2 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.054 | 301.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.058 | 267.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.059 | 187.2 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 0.061 | 297.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.063 | 334.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.067 | 234.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.067 | 234.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.067 | 301.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.067 | 315.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.071 | 334.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.072 | 158.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 2 | 20 | 0 | 0 | 0 |
2 | 39 | 20 | 0 | 0 | 0 |
20 | 20 | 38 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
38.7 | 11.5 | -26 | 0 | 0 | 0 |
11.5 | 38.7 | -26 | 0 | 0 | 0 |
-26 | -26 | 52.9 | 0 | 0 | 0 |
0 | 0 | 0 | 47.6 | 0 | 0 |
0 | 0 | 0 | 0 | 47.6 | 0 |
0 | 0 | 0 | 0 | 0 | 94.6 |
Shear Modulus GV15 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy1.54 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.05913 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.05913 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.12128 |
Piezoelectric Modulus ‖eij‖max0.12128 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.45 | 0.00 | 0.00 |
0.00 | 5.45 | 0.00 |
0.00 | 0.00 | 5.77 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.03 | 0.00 | 0.00 |
0.00 | 8.03 | 0.00 |
0.00 | 0.00 | 9.67 |
Polycrystalline dielectric constant
εpoly∞
5.56
|
Polycrystalline dielectric constant
εpoly
8.58
|
Refractive Index n2.36 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaGeS4 (mp-675437) | 0.6406 | 0.167 | 3 |
InPS4 (mp-20790) | 0.6755 | 0.000 | 3 |
GaCuI4 (mp-29403) | 0.3404 | 0.000 | 3 |
AlCuCl4 (mp-28020) | 0.4571 | 0.000 | 3 |
GaCuCl4 (mp-29362) | 0.4386 | 0.000 | 3 |
SnS2 (mvc-7051) | 0.2385 | 0.065 | 2 |
BiS2 (mvc-7058) | 0.2798 | 0.440 | 2 |
SiS2 (mp-7583) | 0.1361 | 0.052 | 2 |
GeSe2 (mp-10074) | 0.0983 | 0.000 | 2 |
CeSe2 (mp-1080260) | 0.2514 | 0.507 | 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-4.6097 eV |
Corrected Energy-30.3121 eV
-30.3121 eV = -27.6582 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)