material

GeO2

ID:

mp-7812

DOI:

10.17188/1307456


Tags: Germanium oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.093 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 eV

The 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.

Density
3.68 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
GeO2
Band Gap
3.278 eV

In 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.

Space Group

Hermann Mauguin
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 129.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.000 111.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.002 129.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.003 129.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.008 129.4
GaN (mp-804) <1 0 1> <0 0 1> 0.009 284.7
Al (mp-134) <1 0 0> <0 0 1> 0.010 129.4
Cu (mp-30) <1 1 1> <1 0 1> 0.011 45.2
Au (mp-81) <1 1 1> <1 0 1> 0.011 90.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.011 129.4
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.011 207.0
SiC (mp-11714) <1 1 0> <1 0 1> 0.011 271.4
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.011 316.6
Mg (mp-153) <0 0 1> <1 0 1> 0.011 271.4
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.012 58.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.012 51.8
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.013 181.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.014 129.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.015 185.5
GaP (mp-2490) <1 1 1> <1 0 1> 0.016 316.6
Cu (mp-30) <1 0 0> <0 0 1> 0.016 25.9
Cu (mp-30) <1 1 0> <1 0 0> 0.016 37.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 232.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.018 232.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.018 271.4
Ag (mp-124) <1 1 1> <1 0 1> 0.018 90.5
WS2 (mp-224) <0 0 1> <1 0 1> 0.018 271.4
Au (mp-81) <1 1 0> <1 0 0> 0.018 74.2
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.020 135.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.020 111.3
CdS (mp-672) <1 1 0> <1 0 0> 0.021 148.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.021 207.0
C (mp-66) <1 0 0> <0 0 1> 0.022 25.9
C (mp-48) <0 0 1> <1 0 1> 0.026 135.7
Ag (mp-124) <1 1 0> <1 0 0> 0.028 74.2
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.028 45.2
GaTe (mp-542812) <1 0 1> <1 0 0> 0.029 296.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.029 135.7
Mg (mp-153) <1 0 1> <0 0 1> 0.031 284.7
PbSe (mp-2201) <1 1 1> <1 0 1> 0.031 135.7
BN (mp-984) <1 0 1> <0 0 1> 0.034 258.8
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.034 135.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.035 135.7
Te2W (mp-22693) <1 1 0> <1 0 0> 0.036 111.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.040 148.4
GaSb (mp-1156) <1 1 1> <1 0 1> 0.042 135.7
PbSe (mp-2201) <1 1 0> <1 0 0> 0.042 111.3
CdS (mp-672) <1 0 0> <0 0 1> 0.043 284.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.043 185.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.046 129.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 1 13 0 0 0
1 57 13 0 0 0
13 13 44 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
19 1.1 -5.9 0 0 0
1.1 19 -5.9 0 0 0
-5.9 -5.9 26.2 0 0 0
0 0 0 23.3 0 0
0 0 0 0 23.3 0
0 0 0 0 0 76
Shear Modulus GV
28 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
1.34
Poisson's Ratio
0.10

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.91 -0.00 -0.02
0.00 2.92 0.04
0.03 0.00 2.88
Dielectric Tensor εij (total)
6.07 -0.03 -0.03
-0.03 6.09 0.04
0.03 0.01 4.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.91
Polycrystalline dielectric constant εpoly
(total)
5.71
Refractive Index n
1.70
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: O Ge_d
Final Energy/Atom
-6.4564 eV
Corrected Energy
-83.0950 eV
-83.0950 eV = -77.4767 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23783

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)