material

Fe2Si

ID:

mp-22787

DOI:

10.17188/1198977


Tags: Diiron silicide Iron silicide (2/1) - alpha

Material Details

Final Magnetic Moment
4.112 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
-0.373 eV

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

Energy Above Hull / Atom
0.006 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
7.17 g/cm3

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

Decomposes To
FeSi + Fe3Si
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.005 93.0
PbSe (mp-2201) <1 0 0> <1 0 1> 0.006 116.2
GaSb (mp-1156) <1 0 0> <1 0 1> 0.008 116.2
Au (mp-81) <1 0 0> <1 0 1> 0.009 69.7
GaN (mp-804) <1 0 1> <1 0 1> 0.013 209.2
AlN (mp-661) <0 0 1> <0 0 1> 0.014 160.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.014 302.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.015 93.6
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.016 279.0
CsI (mp-614603) <1 0 0> <1 0 1> 0.017 186.0
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.017 186.0
CdSe (mp-2691) <1 0 0> <1 0 1> 0.018 116.2
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.019 279.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.022 131.8
Au (mp-81) <1 1 0> <1 1 0> 0.030 98.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.033 93.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.035 280.8
Mg (mp-153) <1 0 0> <1 0 0> 0.036 133.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.043 133.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.044 213.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.044 263.5
C (mp-66) <1 1 0> <1 1 0> 0.046 197.6
Ge (mp-32) <1 1 1> <0 0 1> 0.052 173.8
Ag (mp-124) <1 0 0> <1 0 1> 0.053 69.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.067 190.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.068 190.2
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.070 133.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.071 263.5
CdS (mp-672) <1 1 0> <1 1 0> 0.078 98.8
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.082 116.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.090 93.6
Ag (mp-124) <1 1 0> <1 1 0> 0.092 98.8
SiC (mp-8062) <1 0 0> <1 0 1> 0.096 116.2
C (mp-48) <1 0 0> <0 0 1> 0.108 213.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.110 296.4
TePb (mp-19717) <1 0 0> <1 0 1> 0.115 348.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.117 240.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.125 107.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.133 173.8
CdS (mp-672) <1 0 0> <1 1 1> 0.137 142.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.143 120.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.143 95.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.153 302.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.154 95.1
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.156 116.2
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.170 186.0
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.175 255.7
InAs (mp-20305) <1 0 0> <1 0 1> 0.183 116.2
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.184 284.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.185 152.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
415 169 133 25 0 0
169 415 133 -25 0 0
133 133 428 -0 0 0
25 -25 -0 107 0 0
0 0 0 0 107 25
0 0 0 0 25 123
Compliance Tensor Sij (10-12Pa-1)
3.1 -1.1 -0.6 -1 0 0
-1.1 3.1 -0.6 1 0 0
-0.6 -0.6 2.7 0 0 0
-1 1 0 9.8 0 0
0 0 0 0 9.8 -2
0 0 0 0 -2 8.5
Shear Modulus GV
122 GPa
Bulk Modulus KV
237 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
236 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Si Fe_pv
Final Energy/Atom
-7.8225 eV
Corrected Energy
-46.9353 eV
-46.9353 eV = -46.9353 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 161133
  • 100094

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)