material

FeSi2

ID:

mp-1714

DOI:

10.17188/1192352


Tags: Iron silicide (1/2) - beta Iron silicide (1/2)

Material Details

Final Magnetic Moment
0.000 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
-0.444 eV

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

Energy Above Hull / Atom
0.000 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
4.96 g/cm3

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

Decomposes To
Stable
Band Gap
0.697 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
Cmce [64]
Hall
-C 2bc 2
Point Group
mmm
Crystal System
orthorhombic

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]
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.008 108.9
C (mp-48) <1 0 0> <0 0 1> 0.018 76.8
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.019 60.8
GaP (mp-2490) <1 0 0> <0 1 0> 0.022 60.8
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.036 60.8
InAs (mp-20305) <1 0 0> <0 1 0> 0.046 303.8
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.058 303.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.077 303.8
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.078 108.9
BN (mp-984) <0 0 1> <0 1 0> 0.080 303.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.098 307.1
LiF (mp-1138) <1 0 0> <0 1 0> 0.144 303.8
Ni (mp-23) <1 0 0> <0 1 0> 0.144 60.8
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.149 243.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.164 153.5
MgO (mp-1265) <1 0 0> <0 1 0> 0.168 303.8
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.177 182.3
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.185 124.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.187 153.5
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.193 108.9
Si (mp-149) <1 0 0> <0 1 0> 0.226 60.8
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.231 293.7
CdSe (mp-2691) <1 0 0> <0 1 0> 0.232 303.8
CsI (mp-614603) <1 0 0> <0 1 0> 0.236 60.8
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.237 303.8
Si (mp-149) <1 1 0> <0 1 1> 0.238 293.7
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.238 60.8
Ge (mp-32) <1 0 0> <0 1 0> 0.241 303.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.263 230.3
GaSb (mp-1156) <1 0 0> <0 1 0> 0.290 303.8
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.308 217.8
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.321 293.7
SiC (mp-7631) <1 0 1> <0 1 0> 0.334 243.1
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.350 60.8
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.353 195.8
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.364 243.1
PbSe (mp-2201) <1 0 0> <0 1 0> 0.372 303.8
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.373 303.8
GaAs (mp-2534) <1 0 0> <0 1 0> 0.374 303.8
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.395 108.9
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.398 124.7
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.405 293.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.421 230.3
BN (mp-984) <1 0 0> <0 0 1> 0.436 76.8
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.456 307.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.471 154.4
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.472 303.8
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.481 303.8
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.489 124.7
Al (mp-134) <1 1 1> <0 0 1> 0.494 230.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
367 75 112 0 0 0
75 330 95 0 0 0
112 95 373 0 0 0
0 0 0 124 0 0
0 0 0 0 131 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.5 -0.8 0 0 0
-0.5 3.3 -0.7 0 0 0
-0.8 -0.7 3.1 0 0 0
0 0 0 8 0 0
0 0 0 0 7.6 0
0 0 0 0 0 8.4
Shear Modulus GV
128 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
127 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
127 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Si Fe_pv
Final Energy/Atom
-6.8808 eV
Corrected Energy
-165.1397 eV
-165.1397 eV = -165.1397 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167661
  • 167757
  • 167662
  • 167663
  • 23408
  • 603890
  • 9119

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)