material

Fe2Ge

ID:

mp-20432

DOI:

10.17188/1195554


Tags: Iron germanium (2/1)

Material Details

Final Magnetic Moment
7.737 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
-0.032 eV

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

Energy Above Hull / Atom
0.076 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
8.26 g/cm3

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

Decomposes To
Fe3Ge + FeGe
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.004 192.3
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.004 305.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.005 236.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.005 82.8
AlN (mp-661) <0 0 1> <0 0 1> 0.006 59.2
BN (mp-984) <0 0 1> <0 0 1> 0.007 103.5
InAs (mp-20305) <1 0 0> <1 0 1> 0.012 76.3
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.013 76.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.014 221.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.015 227.7
SiC (mp-8062) <1 0 0> <1 0 1> 0.024 76.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.035 289.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.037 236.7
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.039 143.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.039 143.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.042 227.7
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.045 330.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.046 186.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.047 281.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.051 155.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.054 221.9
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.055 279.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.055 221.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.056 295.8
Si (mp-149) <1 1 0> <0 0 1> 0.056 295.8
LiF (mp-1138) <1 1 1> <1 1 0> 0.058 143.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.062 279.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.066 107.6
GaTe (mp-542812) <0 0 1> <1 0 0> 0.067 227.7
CdS (mp-672) <1 1 1> <1 1 1> 0.068 155.1
BN (mp-984) <1 0 1> <1 0 1> 0.069 279.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.069 107.6
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.072 269.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.072 207.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.075 107.6
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.077 279.9
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.079 203.5
CdSe (mp-2691) <1 0 0> <1 0 1> 0.080 76.3
CsI (mp-614603) <1 0 0> <1 0 1> 0.082 305.3
AlN (mp-661) <1 0 0> <1 0 0> 0.083 62.1
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.086 155.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.090 295.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.090 44.4
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.092 179.3
CaCO3 (mp-3953) <1 1 0> <1 0 1> 0.093 152.7
C (mp-66) <1 1 0> <1 1 0> 0.097 35.9
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.100 310.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.106 310.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.106 107.6
GaSb (mp-1156) <1 0 0> <1 0 1> 0.107 76.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
218 140 56 0 0 0
140 218 56 0 0 0
56 56 300 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
7.9 -4.9 -0.6 0 0 0
-4.9 7.9 -0.6 0 0 0
-0.6 -0.6 3.5 0 0 0
0 0 0 67.7 0 0
0 0 0 0 67.7 0
0 0 0 0 0 25.5
Shear Modulus GV
46 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
3.96
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Ge_d
Final Energy/Atom
-7.2136 eV
Corrected Energy
-43.2819 eV
-43.2819 eV = -43.2819 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 631985
  • 632028
  • 632005
  • 632021

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)