material

Fe2Si
ID:

mp-22787
DOI:

10.17188/1198977

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

Material Details

Final Magnetic Moment
1.998 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.381 eV

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

Energy Above Hull / Atom
0.003 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
Fe3Si + FeSi
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

Electronic Structure

Topological data for ICSD ID 100094 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li8Al3Si5 (mp-30134) 0.2935 0.208 3
MnIn2W (mp-632623) 0.2908 0.704 3
ThInAg2 (mp-862932) 0.2893 0.000 3
TaTcPb2 (mp-632176) 0.2946 0.977 3
GdCdPd2 (mp-866034) 0.2933 1.289 3
VFeCoGe (mp-1063914) 0.3252 0.000 4
TiFeCoSi (mp-998971) 0.3252 0.029 4
TiFeCoGe (mp-1018012) 0.3252 0.028 4
VFeCoAs (mp-1066006) 0.3252 0.211 4
VGaFeCo (mp-1066581) 0.3252 0.029 4
Li5Sn2 (mp-30766) 0.2125 0.000 2
Li13Sn5 (mp-30769) 0.2130 0.001 2
AlNi2 (mp-1025044) 0.2089 0.020 2
Li3Ga2 (mp-9568) 0.2193 0.000 2
Na3Hg (mp-29551) 0.2153 0.031 2
Li (mp-567337) 0.3083 0.010 1
Hg (mp-1017981) 0.3078 0.001 1
S (mp-1063988) 0.3183 1.137 1
Sb (mp-7761) 0.3150 0.239 1
V (mp-146) 0.3100 0.000 1
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
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Si
Final Energy/Atom
-7.8354 eV
Corrected Energy
-46.8705 eV
Uncorrected energy = -47.0125 eV Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV Corrected energy = -46.8705 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 161133
  • 100094
Submitted by
User remarks:
  • Iron silicide (2/1) - alpha

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)