material

FeGe
ID:

mp-21255
DOI:

10.17188/1196526

Tags: High pressure experimental phase Iron germanide (1/1) Iron germanium (1/1) Iron germanide (1/1) - epsilon

Material Details

Final Magnetic Moment
1.032 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.095 eV

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

Energy Above Hull / Atom
0.007 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
8.38 g/cm3

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

Decomposes To
FeGe
Band Gap
0.099 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 43054 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
InAs (mp-20305) <1 1 1> <1 1 1> 0.001 264.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.003 264.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 37.8
Al (mp-134) <1 1 0> <1 1 0> 0.006 92.6
Au (mp-81) <1 0 0> <1 0 0> 0.006 87.3
Al (mp-134) <1 1 1> <1 1 1> 0.006 113.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.007 109.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.010 123.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.020 196.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.022 185.1
Mg (mp-153) <0 0 1> <1 1 1> 0.034 113.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.035 92.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.035 113.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.036 43.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.037 43.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.038 61.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.038 61.7
SiC (mp-7631) <1 1 1> <1 1 0> 0.038 246.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.043 92.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.046 21.8
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.046 264.5
Ag (mp-124) <1 0 0> <1 0 0> 0.046 87.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.048 130.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.049 37.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.051 43.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.052 61.7
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.062 188.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.062 240.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.071 21.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.072 92.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.080 92.6
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.081 188.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.083 246.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.083 174.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.084 151.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.085 246.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.090 264.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.090 113.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.091 113.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.098 43.6
AlN (mp-661) <1 0 0> <1 0 0> 0.100 283.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.101 61.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.102 308.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.104 109.1
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.111 264.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.111 196.3
BN (mp-984) <0 0 1> <1 1 1> 0.119 37.8
Ni (mp-23) <1 1 1> <1 1 1> 0.119 151.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.121 339.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.126 264.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
248 107 107 0 0 0
107 248 107 0 0 0
107 107 248 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.6 -1.6 0 0 0
-1.6 5.5 -1.6 0 0 0
-1.6 -1.6 5.5 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.5
Shear Modulus GV
85 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.55617 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.55617 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.55617
Piezoelectric Modulus ‖eij‖max
0.55617 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
96.14 0.00 0.00
0.00 96.14 0.00
0.00 0.00 96.14
Dielectric Tensor εij (total)
119.76 0.00 0.00
0.00 119.76 0.00
0.00 0.00 119.76
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
96.14
Polycrystalline dielectric constant εpoly
(total)
119.76
Refractive Index n
9.81
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrGe (mp-20861) 0.0841 0.090 2
CoGe (mp-10692) 0.0564 0.006 2
SiTc (mp-1079910) 0.0841 0.000 2
MnGe (mp-1078464) 0.0467 0.124 2
FeSi (mp-871) 0.0372 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Ge_d
Final Energy/Atom
-6.6418 eV
Corrected Energy
-53.1347 eV
-53.1347 eV = -53.1347 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 43054
  • 602164
  • 103492
  • 159920
  • 159921
  • 631981
Submitted by
User remarks:
  • Iron germanide (1/1)

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)