material

Ge

ID:

mp-32

DOI:

10.17188/1206032


Tags: Germanium Germanium - A4

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
0.000 eV

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

Energy Above Hull / Atom
0.000 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
5.04 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 281.8
C (mp-66) <1 0 0> <1 0 0> 0.000 166.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.009 33.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.010 47.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.010 33.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.011 47.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.011 57.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.012 232.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.013 93.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.014 66.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.015 93.9
AlN (mp-661) <0 0 1> <1 1 1> 0.016 230.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.021 140.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.023 187.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.023 265.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.023 230.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.026 33.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.029 47.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.029 57.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.033 187.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.033 230.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.034 166.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.046 232.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.046 57.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.052 57.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.052 93.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.054 140.9
BN (mp-984) <0 0 1> <1 0 0> 0.063 265.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.066 166.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.066 230.1
Ni (mp-23) <1 1 0> <1 1 0> 0.079 140.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.081 232.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.082 232.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.083 265.7
Si (mp-149) <1 0 0> <1 0 0> 0.090 265.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.097 230.1
C (mp-48) <0 0 1> <1 1 0> 0.105 281.8
GaN (mp-804) <0 0 1> <1 1 1> 0.108 172.6
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.109 328.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.114 166.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.122 328.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.124 332.1
Cu (mp-30) <1 0 0> <1 0 0> 0.126 66.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.127 132.8
AlN (mp-661) <1 0 1> <1 0 0> 0.130 199.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.146 265.7
Al (mp-134) <1 0 0> <1 0 0> 0.162 33.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.166 172.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.169 328.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.170 166.1
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(100) * 0.87, 0.05 0.26
(322) 0.91, 0.06 0.37
(320) 0.92, 0.06 0.30
(321) 0.94, 0.06 0.07
(210) 0.96, 0.06 0.00
(211) 0.96, 0.06 0.00
(110) * 0.97, 0.06 0.00
(221) 1.02, 0.06 0.00
(311) 1.05, 0.07 0.00
(331) 1.05, 0.07 0.00
(111) 1.11, 0.07 0.00

* indicates reconstructed surface.

Average (area-fraction-weighted) surface energy:
     γ = 0.91, 0.06

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 37 37 0 0 0
37 104 37 0 0 0
37 37 104 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
11.9 -3.1 -3.1 0 0 0
-3.1 11.9 -3.1 0 0 0
-3.1 -3.1 11.9 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Shear Modulus GV
47 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ge_d
Final Energy/Atom
-4.6227 eV
Corrected Energy
-9.2455 eV
-9.2455 eV = -9.2455 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44610
  • 600774
  • 44841
  • 53642
  • 76267
  • 636527
  • 636528
  • 76146
  • 636535
  • 53788
  • 181071
  • 41980
  • 54237
  • 43422

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)