material

Ge2W

ID:

mp-542595

DOI:

10.17188/1266588

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Germanium tungsten (2/1) Tungsten germanide (1/2)

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
0.067 eV

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

Energy Above Hull / Atom
0.067 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
11.80 g/cm3

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

Decomposes To
W + Ge
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
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%)

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]
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.001 304.9
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.028 100.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.037 55.8
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.050 209.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.051 145.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.055 145.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.061 166.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.084 277.2
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.099 274.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.103 323.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.104 304.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.108 312.8
C (mp-48) <1 1 0> <1 0 0> 0.113 166.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.122 312.8
Al (mp-134) <1 0 0> <0 0 1> 0.126 145.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.134 332.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.141 274.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.166 323.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.174 268.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.177 156.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.183 89.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.189 55.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.189 268.1
Mg (mp-153) <0 0 1> <1 1 0> 0.189 78.4
ZnO (mp-2133) <1 1 1> <1 1 1> 0.190 285.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.194 22.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.195 89.4
GaSe (mp-1943) <1 1 1> <1 0 1> 0.196 119.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.197 249.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.204 221.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.215 332.6
AlN (mp-661) <0 0 1> <1 1 0> 0.217 117.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.218 277.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.239 44.7
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.259 313.6
GaTe (mp-542812) <1 0 1> <1 0 0> 0.259 194.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.267 117.6
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.273 138.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.276 189.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.279 44.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.282 117.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.283 234.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.289 78.4
KCl (mp-23193) <1 1 0> <1 1 1> 0.289 285.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.290 78.4
C (mp-66) <1 0 0> <0 0 1> 0.292 100.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.294 209.2
Cu (mp-30) <1 1 0> <1 1 1> 0.301 203.8
Ni (mp-23) <1 1 0> <0 0 1> 0.302 189.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.302 201.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 109 84 0 0 0
109 319 84 -0 0 0
84 84 355 0 0 0
0 -0 0 143 0 0
0 0 0 0 143 0
0 0 0 0 0 165
Compliance Tensor Sij (10-12Pa-1)
3.7 -1.1 -0.6 0 0 0
-1.1 3.7 -0.6 0 0 0
-0.6 -0.6 3.1 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 6.1
Shear Modulus GV
138 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
135 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
137 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ge_d W_pv
Final Energy/Atom
-7.3341 eV
Corrected Energy
-22.0024 eV
-22.0024 eV = -22.0024 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638120
  • 638124
  • 9978
  • 638116

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)