material

FeSi2
ID:

mp-20738
DOI:

10.17188/1195902

Tags: Ferdisilicite 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
-0.384 eV

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

Energy Above Hull / Atom
0.060 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
4.94 g/cm3

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

Decomposes To
FeSi2
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 65.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.001 212.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.008 124.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.010 65.9
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.017 137.7
BN (mp-984) <1 0 1> <1 0 1> 0.021 141.5
GaSe (mp-1943) <1 0 1> <1 1 0> 0.024 137.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.024 73.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.030 104.9
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.031 264.3
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.032 177.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.035 63.0
Cu (mp-30) <1 1 0> <1 0 0> 0.043 55.6
Cu (mp-30) <1 0 0> <0 0 1> 0.048 65.9
Ge (mp-32) <1 0 0> <0 0 1> 0.050 65.9
TiO2 (mp-390) <1 1 0> <1 0 1> 0.051 157.2
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.052 157.4
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.075 83.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.075 94.3
LiF (mp-1138) <1 1 0> <1 0 1> 0.076 47.2
Al (mp-134) <1 0 0> <0 0 1> 0.077 65.9
C (mp-48) <1 1 0> <1 0 0> 0.083 166.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.084 36.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.093 14.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.093 177.0
Ge (mp-32) <1 1 0> <1 0 1> 0.096 47.2
Te2W (mp-22693) <1 0 0> <0 0 1> 0.099 292.9
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.108 167.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.112 194.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.113 58.6
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.114 146.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.117 65.9
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.118 267.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.121 58.6
BN (mp-984) <1 1 0> <1 1 1> 0.130 167.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.130 125.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.136 270.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.136 65.9
Si (mp-149) <1 1 0> <1 0 1> 0.137 125.8
C (mp-48) <1 1 1> <1 0 0> 0.141 166.9
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.144 137.7
GaAs (mp-2534) <1 1 0> <1 0 1> 0.151 47.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.152 65.9
Cu (mp-30) <1 1 1> <1 1 0> 0.154 137.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.167 109.8
SiC (mp-11714) <1 1 1> <1 0 0> 0.170 55.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.176 335.8
AlN (mp-661) <0 0 1> <0 0 1> 0.190 58.6
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.191 31.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.195 139.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
333 76 99 0 0 0
76 333 99 0 0 0
99 99 452 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 118
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.6 -0.6 0 0 0
-0.6 3.3 -0.6 0 0 0
-0.6 -0.6 2.5 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.5
Shear Modulus GV
125 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
123 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
124 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.22

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mo5As4 (mp-569319) 0.6807 0.198 2
Ta5Sb4 (mp-568221) 0.6096 0.265 2
Si2Ru (mp-7754) 0.1452 0.127 2
Nb5Sb4 (mp-571224) 0.6387 0.262 2
Ga2Cu (mp-11359) 0.7191 0.000 2
MnCoSb (mp-1018803) 0.6213 0.061 3
LaScSi (mp-1025119) 0.7173 0.345 3
HfGa4Co (mp-1018712) 0.7041 0.136 3
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
45
U Values
--
Pseudopotentials
VASP PAW: Si Fe_pv
Final Energy/Atom
-6.8210 eV
Corrected Energy
-20.4631 eV
-20.4631 eV = -20.4631 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24360
  • 633533
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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)