Final Magnetic Moment0.001 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-2.085 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeO2 |
Band Gap1.907 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
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%)
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 143.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 181.0 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 215.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 160.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 215.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 191.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 301.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 92.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 119.8 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 215.7 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 202.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.4 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 215.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 129.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 140.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 140.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 100.5 |
C (mp-48) | <1 1 1> | <1 1 1> | 136.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 234.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 299.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 160.9 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 234.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 273.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 301.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 221.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 195.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 80.4 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 263.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 136.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 321.7 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 191.0 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 140.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 258.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 326.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 166.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 143.8 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 119.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 100.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 218.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 130.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 130.4 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 202.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 78.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 109.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 143.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 261.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
504 | 152 | 152 | 0 | 0 | 0 |
152 | 263 | 145 | 0 | 0 | 0 |
152 | 145 | 263 | 0 | 0 | 0 |
0 | 0 | 0 | 222 | 0 | 0 |
0 | 0 | 0 | 0 | 129 | 0 |
0 | 0 | 0 | 0 | 0 | 129 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -1 | -1 | 0 | 0 | 0 |
-1 | 5.8 | -2.7 | 0 | 0 | 0 |
-1 | -2.7 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 4.5 | 0 | 0 |
0 | 0 | 0 | 0 | 7.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7.7 |
Shear Modulus GV135 GPa |
Bulk Modulus KV214 GPa |
Shear Modulus GR111 GPa |
Bulk Modulus KR197 GPa |
Shear Modulus GVRH123 GPa |
Bulk Modulus KVRH206 GPa |
Elastic Anisotropy1.16 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiVO4 (mp-690490) | 0.0908 | 0.033 | 3 |
NbCrO4 (mp-690470) | 0.0568 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.0822 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.0987 | 0.000 | 3 |
FeSbO4 (mp-675127) | 0.0904 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2037 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2261 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2277 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.2334 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.2043 | 0.065 | 4 |
MnO2 (mp-714975) | 0.0557 | 0.030 | 2 |
NiF2 (mp-559798) | 0.0548 | 0.000 | 2 |
RhI2 (mp-862601) | 0.0465 | 0.146 | 2 |
ZnF2 (mp-1873) | 0.0528 | 0.000 | 2 |
CaCl2 (mp-22904) | 0.0461 | 0.000 | 2 |
Explore more synthesis descriptions for materials of composition GeO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d O |
Final Energy/Atom-6.4549 eV |
Corrected Energy-41.4774 eV
Uncorrected energy = -38.7294 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -41.4774 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)