material
FeSiGe
ID:
mp-640080
DOI:
10.17188/1279900
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.167 eVThe 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. |
Density6.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSi + Ge |
Band Gap0.361 eVIn 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. |
Hermann MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 205.9 |
| AlN (mp-661) | <1 0 0> | <0 1 1> | 205.9 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 254.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 242.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 127.1 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 317.9 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 317.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 102.9 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 63.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 317.9 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 254.3 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 115.3 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 127.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 317.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 63.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 63.6 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 317.9 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 317.9 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 190.7 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 317.9 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 254.3 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 190.7 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 115.3 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 254.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 63.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 317.9 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 317.9 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 242.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 102.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 317.9 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 317.9 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 317.9 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 190.7 |
| BN (mp-984) | <1 1 0> | <0 1 1> | 102.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 317.9 |
| SiC (mp-7631) | <1 0 1> | <1 0 1> | 230.7 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 317.9 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 317.9 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 230.7 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 242.9 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 317.9 |
| TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 190.7 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 190.7 |
| Mg (mp-153) | <0 0 1> | <0 1 0> | 317.9 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 254.3 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 317.9 |
| GaP (mp-2490) | <1 1 0> | <0 1 0> | 127.1 |
| C (mp-66) | <1 0 0> | <0 1 0> | 63.6 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ZrGeSb (mp-9463) | 0.6410 | 0.000 | 3 |
| TlSbTe2 (mp-634989) | 0.5467 | 0.352 | 3 |
| FeSiGe (mp-640075) | 0.1748 | 0.150 | 3 |
| NbGeSb (mp-1018811) | 0.6488 | 0.000 | 3 |
| TiGeSb (mp-1076973) | 0.6651 | 0.000 | 3 |
| FeGe2 (mp-640708) | 0.1006 | 0.064 | 2 |
| Ga2Pt (mp-571406) | 0.2624 | 0.009 | 2 |
| Si2Ru (mp-569815) | 0.3195 | 0.000 | 2 |
| FeSi2 (mp-1714) | 0.1619 | 0.000 | 2 |
| Si2Os (mp-17123) | 0.3501 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Si Ge_d |
Final Energy/Atom-6.3472 eV |
Corrected Energy-152.3335 eV
-152.3335 eV = -152.3335 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 150275
Submitted by
User remarks:
- Iron silicide germanide (1/1/1) - beta
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)