material

FeGe2

ID:

mp-21117

DOI:

10.17188/1196394


Tags: Iron germanium (1/2) Iron germanide (1/2)

Material Details

Final Magnetic Moment
2.523 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
-0.060 eV

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

Energy Above Hull / Atom
0.023 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
7.72 g/cm3

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

Decomposes To
Ge + 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
I4/mcm [140]
Hall
-I 4 2c
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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.002 315.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.007 136.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.009 175.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.012 280.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.017 175.1
GaN (mp-804) <1 0 1> <0 0 1> 0.021 210.2
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.023 273.8
Au (mp-81) <1 0 0> <0 0 1> 0.028 35.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.028 175.1
GaN (mp-804) <1 0 0> <1 1 1> 0.037 271.0
C (mp-48) <1 0 1> <1 0 0> 0.045 321.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.054 136.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.059 350.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.059 91.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.067 315.2
GaTe (mp-542812) <1 0 0> <1 1 1> 0.067 271.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.071 175.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.072 292.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.088 175.1
Ag (mp-124) <1 0 0> <0 0 1> 0.089 35.0
GaSe (mp-1943) <1 0 0> <1 0 1> 0.090 136.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.095 330.8
BN (mp-984) <1 0 0> <1 0 1> 0.104 136.9
InP (mp-20351) <1 0 0> <0 0 1> 0.113 35.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.119 165.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.136 175.1
Ag (mp-124) <1 1 0> <1 0 0> 0.138 146.2
Ni (mp-23) <1 0 0> <1 1 0> 0.147 124.1
Al2O3 (mp-1143) <1 1 0> <1 1 1> 0.152 108.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.153 330.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.154 175.1
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.156 182.5
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.158 146.2
Ni (mp-23) <1 1 0> <1 0 0> 0.162 87.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.164 292.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.170 315.2
WS2 (mp-224) <1 0 1> <1 0 0> 0.177 233.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.187 140.1
Au (mp-81) <1 1 0> <1 0 0> 0.195 146.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.220 315.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.226 315.2
Au (mp-81) <1 1 1> <0 0 1> 0.234 245.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.234 124.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.235 124.1
PbS (mp-21276) <1 1 1> <1 1 0> 0.237 124.1
Mg (mp-153) <1 0 0> <1 1 1> 0.238 271.0
Te2W (mp-22693) <0 1 0> <1 0 1> 0.252 273.8
AlN (mp-661) <1 0 0> <1 1 0> 0.269 124.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.275 87.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.277 315.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
263 58 58 0 0 0
58 259 35 0 0 0
58 35 259 0 0 0
0 0 0 87 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.8 -0.8 0 0 0
-0.8 4.1 -0.4 0 0 0
-0.8 -0.4 4.1 0 0 0
0 0 0 11.4 0 0
0 0 0 0 19.2 0
0 0 0 0 0 19.2
Shear Modulus GV
80 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Ge_d
Final Energy/Atom
-5.9627 eV
Corrected Energy
-35.7760 eV
-35.7760 eV = -35.7760 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 632024
  • 77313
  • 632034
  • 632035
  • 42519

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)