material

Fe3Ge

ID:

mp-20344

DOI:

10.17188/1195467


Tags: Iron germanide (3/1) Iron germanium (3/1)

Material Details

Final Magnetic Moment
6.381 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
-0.091 eV

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

Energy Above Hull / Atom
0.009 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
8.30 g/cm3

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

Decomposes To
Fe3Ge
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
Pm3m [221]
Hall
-P 4 2 3
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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 66.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 68.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.001 22.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 66.1
C (mp-48) <0 0 1> <1 1 1> 0.003 68.7
CdS (mp-672) <1 1 0> <1 1 0> 0.003 149.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.003 205.6
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.006 224.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.008 105.7
LaF3 (mp-905) <1 0 1> <1 0 0> 0.008 211.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.008 149.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.011 171.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.012 112.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.013 297.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.013 56.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.013 68.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.019 224.6
Ge (mp-32) <1 0 0> <1 0 0> 0.020 66.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.021 118.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.023 168.2
Si (mp-149) <1 0 0> <1 0 0> 0.025 118.9
Si (mp-149) <1 1 0> <1 1 0> 0.028 168.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.029 205.6
InP (mp-20351) <1 1 0> <1 1 0> 0.038 149.5
GaTe (mp-542812) <1 0 0> <1 1 0> 0.061 224.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.065 66.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.067 205.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.069 56.1
Cu (mp-30) <1 0 0> <1 0 0> 0.074 13.2
AlN (mp-661) <1 0 1> <1 0 0> 0.078 198.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.078 66.1
Al (mp-134) <1 1 0> <1 1 0> 0.079 205.6
Cu (mp-30) <1 1 0> <1 1 0> 0.081 18.7
C (mp-48) <1 0 0> <1 0 0> 0.082 171.8
Cu (mp-30) <1 1 1> <1 1 1> 0.083 22.9
GaAs (mp-2534) <1 1 0> <1 0 0> 0.088 330.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.093 52.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.095 211.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.098 198.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.101 211.4
Al (mp-134) <1 0 0> <1 0 0> 0.108 66.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.111 330.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.112 336.4
Au (mp-81) <1 1 0> <1 1 0> 0.119 74.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.121 130.8
Au (mp-81) <1 1 1> <1 1 1> 0.122 91.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.125 130.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.128 330.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.137 160.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.143 198.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 154 154 0 0 0
154 224 154 0 0 0
154 154 224 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
10.1 -4.1 -4.1 0 0 0
-4.1 10.1 -4.1 0 0 0
-4.1 -4.1 10.1 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
77 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
1.60
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Ge_d
Final Energy/Atom
-7.5924 eV
Corrected Energy
-30.3694 eV
-30.3694 eV = -30.3694 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 632012
  • 632027
  • 631996
  • 53461

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)