material

Fe11Si5
ID:

mp-19800
DOI:

10.17188/1194999

Tags: Iron silicide (11/5) - alpha"

Material Details

Final Magnetic Moment
12.357 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
-0.351 eV

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

Energy Above Hull / Atom
0.018 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
7.25 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 77369 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
Ag (mp-124) <1 0 0> <1 0 0> 0.002 155.6
Cu (mp-30) <1 1 0> <1 1 0> 0.003 352.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.006 44.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.008 155.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.009 62.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.011 31.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.017 280.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.019 280.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.021 280.0
GaN (mp-804) <1 1 0> <1 1 0> 0.024 88.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.025 155.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.029 248.9
Au (mp-81) <1 0 0> <1 0 0> 0.036 155.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.037 352.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.045 62.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.047 155.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.049 88.0
BN (mp-984) <0 0 1> <1 0 0> 0.057 217.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.080 132.0
GaN (mp-804) <1 1 1> <1 1 0> 0.084 308.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.092 248.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.096 161.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.098 248.9
Mg (mp-153) <1 0 0> <1 0 0> 0.101 248.9
Ni (mp-23) <1 0 0> <1 0 0> 0.103 62.2
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.115 217.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.119 44.0
CdS (mp-672) <0 0 1> <1 1 0> 0.133 308.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.148 217.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.154 155.6
InP (mp-20351) <1 0 0> <1 0 0> 0.154 280.0
GaN (mp-804) <0 0 1> <1 0 0> 0.160 217.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.162 155.6
Mg (mp-153) <1 1 0> <1 1 0> 0.166 88.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.177 176.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.178 155.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.180 215.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.185 155.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.190 280.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.200 161.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.211 215.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.220 308.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.223 155.6
C (mp-48) <1 0 0> <1 1 0> 0.236 176.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.250 62.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.251 217.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.253 155.6
WS2 (mp-224) <1 1 0> <1 0 0> 0.260 155.6
Mg (mp-153) <1 0 1> <1 0 0> 0.260 342.3
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.263 352.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
311 172 172 0 0 0
172 311 172 0 0 0
172 172 311 0 0 0
0 0 0 147 0 0
0 0 0 0 147 0
0 0 0 0 0 147
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.9 -1.9 0 0 0
-1.9 5.3 -1.9 0 0 0
-1.9 -1.9 5.3 0 0 0
0 0 0 6.8 0 0
0 0 0 0 6.8 0
0 0 0 0 0 6.8
Shear Modulus GV
116 GPa
Bulk Modulus KV
218 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
218 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li8Al3Si5 (mp-30134) 0.1298 0.208 3
TaTcPb2 (mp-632176) 0.1282 0.977 3
EuInAu2 (mp-866021) 0.1366 0.022 3
GdCdPd2 (mp-866034) 0.1370 1.289 3
BeVRu2 (mp-867874) 0.1298 0.000 3
VFeCoGe (mp-1063914) 0.1505 0.000 4
TiFeCoAs (mp-998974) 0.1505 0.236 4
TiGaFeCo (mp-998964) 0.1505 0.000 4
TiFeCoSi (mp-998971) 0.1505 0.029 4
TiFeCoGe (mp-1018012) 0.1505 0.028 4
Fe13Co3 (mp-641526) 0.1374 0.003 2
BiF3 (mp-557466) 0.0581 0.268 2
Fe13Ge3 (mp-601833) 0.0631 0.000 2
Fe15Co (mp-18695) 0.1242 0.001 2
Na3Hg (mp-29551) 0.1075 0.031 2
Cu (mp-998890) 0.1505 0.037 1
Kr (mp-974400) 0.1505 0.002 1
H2 (mp-632250) 0.1505 0.000 1
Ge (mp-998883) 0.1505 0.340 1
S (mp-1063988) 0.1460 1.137 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
-7.8681 eV
Corrected Energy
-125.8903 eV
-125.8903 eV = -125.8903 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 77369
Submitted by
User remarks:
  • Iron silicide (11/5) - 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)