material

Fe3Ge
ID:

mp-21078
DOI:

10.17188/1196355

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

Material Details

Final Magnetic Moment
6.442 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
-0.097 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
8.24 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 23405 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 68.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 22.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 68.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.001 238.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.004 68.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.006 195.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 274.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 274.1
CdS (mp-672) <1 0 0> <1 0 0> 0.014 86.7
BN (mp-984) <0 0 1> <1 0 1> 0.015 126.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.016 337.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.016 274.1
Si (mp-149) <1 1 0> <1 1 0> 0.016 337.9
InP (mp-20351) <1 1 0> <1 1 0> 0.019 150.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.028 297.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.038 297.0
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.039 175.8
CdS (mp-672) <1 0 1> <1 0 0> 0.040 65.0
Mg (mp-153) <0 0 1> <0 0 1> 0.042 274.1
AlN (mp-661) <0 0 1> <0 0 1> 0.042 159.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.043 205.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.043 303.4
LiF (mp-1138) <1 0 0> <1 0 1> 0.046 251.9
C (mp-48) <1 0 1> <1 1 0> 0.049 300.3
Cu (mp-30) <1 1 1> <0 0 1> 0.055 22.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.063 43.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.064 86.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.068 112.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.075 281.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.075 262.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.082 108.4
Au (mp-81) <1 1 1> <0 0 1> 0.088 91.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.090 260.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.092 151.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.096 281.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.099 337.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.101 159.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.106 151.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.108 195.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.123 216.7
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.124 216.7
GaN (mp-804) <0 0 1> <0 0 1> 0.138 274.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.142 281.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.148 205.6
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.151 91.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.164 159.9
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.168 281.8
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.168 157.4
CdS (mp-672) <0 0 1> <1 0 0> 0.173 151.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.173 159.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
284 140 94 0 0 0
140 284 94 0 0 0
94 94 296 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
4.8 -2.1 -0.9 0 0 0
-2.1 4.8 -0.9 0 0 0
-0.9 -0.9 3.9 0 0 0
0 0 0 19.5 0 0
0 0 0 0 19.5 0
0 0 0 0 0 13.9
Shear Modulus GV
71 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
169 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.2376 0.028 4
CrFeCoNi (mp-1012640) 0.0975 0.118 4
CrFeCoNi (mp-1096923) 0.3265 0.193 4
MnTl3 (mp-975059) 0.0391 0.389 2
NaMg3 (mp-974313) 0.0316 0.115 2
ZnPb3 (mp-971901) 0.0376 0.112 2
Fe3Ge (mp-21078) 0.0116 0.009 2
MgAl3 (mp-1039119) 0.0136 0.034 2
Pr (mp-1059256) 0.1177 0.029 1
Os (mp-49) 0.1233 0.000 1
Fe (mp-136) 0.1227 0.097 1
Ca (mp-1064227) 0.1051 0.001 1
Sc (mp-1057622) 0.1233 0.000 1
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
-7.6036 eV
Corrected Energy
-60.8291 eV
-60.8291 eV = -60.8291 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 632029
  • 631986
  • 632004
  • 23405
Submitted by
User remarks:
  • Iron germanide (3/1)

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)