material

Fe5Si3

ID:

mp-449

DOI:

10.17188/1208188

Warnings: [?]
  1. Volume change > 20.0%

Tags: Iron silicide (5/3) Xifengite Iron silicide (5/3) - eta Iron silicon (5/3)

Material Details

Final Magnetic Moment
14.910 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
-0.380 eV

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

Energy Above Hull / Atom
0.033 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
6.64 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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 116.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 155.2
Si (mp-149) <1 1 1> <0 0 1> 0.001 155.2
C (mp-66) <1 1 1> <0 0 1> 0.003 155.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.008 155.2
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.020 66.7
LiF (mp-1138) <1 0 0> <1 1 1> 0.021 66.7
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.026 299.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.033 271.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.038 271.7
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.038 116.4
Ge (mp-32) <1 0 0> <1 1 1> 0.039 66.7
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.040 125.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.047 219.5
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.047 282.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.049 116.4
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.049 299.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.054 282.2
Ge (mp-32) <1 1 0> <1 0 0> 0.054 94.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.057 250.8
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.060 108.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.062 94.1
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.063 267.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.068 94.1
C (mp-48) <0 0 1> <0 0 1> 0.069 271.7
Si (mp-149) <1 0 0> <1 1 1> 0.069 267.0
GaAs (mp-2534) <1 1 0> <1 0 0> 0.075 94.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.077 194.0
LaF3 (mp-905) <1 0 0> <1 1 1> 0.086 267.0
GaAs (mp-2534) <1 0 0> <1 1 1> 0.088 66.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.093 156.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.094 62.7
TePb (mp-19717) <1 0 0> <1 1 0> 0.095 217.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.097 313.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.099 125.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.102 271.7
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.103 133.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.103 94.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.107 125.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.110 62.7
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.115 249.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.117 38.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.118 38.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.122 249.5
Cu (mp-30) <1 0 0> <1 0 0> 0.125 250.8
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.132 66.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.139 125.4
CdTe (mp-406) <1 0 0> <1 1 0> 0.146 217.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.153 271.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.160 194.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
342 122 90 0 -0 0
122 342 90 0 -0 0
90 90 377 0 -0 0
0 0 0 82 0 -0
-0 -0 -0 0 82 0
0 0 0 -0 0 110
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.1 -0.6 0 0 0
-1.1 3.5 -0.6 0 0 0
-0.6 -0.6 2.9 0 0 0
0 0 0 12.2 0 0
0 0 0 0 12.2 0
0 0 0 0 0 9.1
Shear Modulus GV
106 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Si Fe_pv
Final Energy/Atom
-7.7024 eV
Corrected Energy
-123.2384 eV
-123.2384 eV = -123.2384 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99968
  • 99969
  • 99970
  • 99971
  • 99972
  • 99973
  • 99974
  • 99975
  • 99976
  • 99977
  • 633525
  • 633540
  • 633547
  • 166484
  • 42585
  • 601948
  • 161128
  • 161129
  • 161130
  • 161131
  • 99966
  • 99967

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)