material

FeSi
ID:

mp-871
DOI:

10.17188/1312599

Tags: High pressure experimental phase Iron silicide (1/1) Naquite Fersilicite Iron silicide (1/1) - epsilon Iron silicon (1/1)

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
NM
Formation Energy / Atom
-0.513 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
6.33 g/cm3

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

Decomposes To
Stable
Band Gap
0.166 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 5250 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of 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]
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.000 138.6
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.000 224.1
BN (mp-984) <1 0 0> <1 1 0> 0.002 252.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.007 252.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.010 39.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.010 56.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.015 257.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.016 158.4
InP (mp-20351) <1 0 0> <1 0 0> 0.019 178.2
CdS (mp-672) <0 0 1> <1 1 1> 0.024 137.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.028 252.1
Ni (mp-23) <1 0 0> <1 0 0> 0.029 99.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.029 137.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.035 84.0
Si (mp-149) <1 1 0> <1 1 0> 0.041 84.0
Al (mp-134) <1 1 0> <1 1 0> 0.041 252.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.044 252.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.048 316.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.049 308.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.054 171.5
Cu (mp-30) <1 1 0> <1 1 0> 0.079 56.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.103 79.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.104 178.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.106 178.2
Au (mp-81) <1 0 0> <1 0 0> 0.117 158.4
AlN (mp-661) <0 0 1> <1 1 1> 0.120 34.3
Au (mp-81) <1 1 0> <1 1 0> 0.120 224.1
Te2W (mp-22693) <1 0 0> <1 1 0> 0.121 196.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.134 178.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.137 178.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.140 138.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.141 252.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.148 257.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.165 178.2
WS2 (mp-224) <1 1 1> <1 1 1> 0.166 240.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.170 252.1
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.180 137.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.183 102.9
C (mp-48) <1 0 1> <1 1 0> 0.184 336.1
Mg (mp-153) <1 0 0> <1 0 0> 0.203 99.0
Mg (mp-153) <1 1 0> <1 1 1> 0.204 171.5
Mg (mp-153) <0 0 1> <1 0 0> 0.208 138.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.208 308.1
AlN (mp-661) <1 1 0> <1 0 0> 0.211 297.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.225 280.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.230 252.1
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.233 171.5
ZnO (mp-2133) <1 1 1> <1 1 0> 0.238 224.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.238 376.3
Ag (mp-124) <1 0 0> <1 0 0> 0.241 158.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
374 130 130 0 0 0
130 374 130 0 0 0
130 130 374 0 0 0
0 0 0 151 0 0
0 0 0 0 151 0
0 0 0 0 0 151
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.8 -0.8 0 0 0
-0.8 3.3 -0.8 0 0 0
-0.8 -0.8 3.3 0 0 0
0 0 0 6.6 0 0
0 0 0 0 6.6 0
0 0 0 0 0 6.6
Shear Modulus GV
139 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
138 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
139 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 1.14189 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.14189 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.14189
Piezoelectric Modulus ‖eij‖max
1.14189 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
77.05 0.00 0.00
0.00 77.05 0.00
0.00 0.00 77.05
Dielectric Tensor εij (total)
98.50 0.00 0.00
0.00 98.50 0.00
0.00 0.00 98.50
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
77.05
Polycrystalline dielectric constant εpoly
(total)
98.50
Refractive Index n
8.78
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FeGe (mp-21255) 0.0372 0.056 2
CrGe (mp-20861) 0.1053 0.130 2
CoGe (mp-10692) 0.0221 0.006 2
GaPt (mp-1025551) 0.1066 0.000 2
MnGe (mp-1078464) 0.0534 0.123 2
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
-7.4591 eV
Corrected Energy
-59.3892 eV
Uncorrected energy = -59.6732 eV Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV Corrected energy = -59.3892 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 5250
  • 81496
  • 76945
  • 81501
  • 36188
  • 52334
  • 402761
  • 633542
  • 81499
  • 43330
  • 81497
  • 633541
  • 81500
  • 81495
  • 81498
  • 633551
  • 633543
  • 633524
  • 41997
Submitted by
User remarks:
  • Naquite
  • Iron silicide (1/1) - epsilon

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)