material

Fe3Sn
ID:

mp-22461
DOI:

10.17188/1198303

Tags: Iron tin (3/1) - HP

Material Details

Final Magnetic Moment
6.724 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
0.085 eV

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

Energy Above Hull / Atom
0.086 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
8.54 g/cm3

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

Decomposes To
FeSn + Fe
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 103638 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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 72.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.005 165.0
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.006 75.8
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.008 126.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.008 218.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.010 123.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.011 25.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.011 204.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.013 61.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.014 75.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 131.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.016 185.6
Al (mp-134) <1 0 0> <1 0 0> 0.017 131.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.018 165.0
Al (mp-134) <1 1 0> <1 1 0> 0.019 185.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 72.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.022 61.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.022 75.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.024 14.6
C (mp-48) <1 0 1> <1 0 0> 0.025 218.7
AlN (mp-661) <0 0 1> <1 1 1> 0.031 25.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.033 165.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.034 131.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.039 185.6
Cu (mp-30) <1 0 0> <1 0 0> 0.046 116.6
C (mp-48) <0 0 1> <1 1 1> 0.046 101.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.051 131.2
Cu (mp-30) <1 1 0> <1 1 0> 0.052 165.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.057 185.6
SiC (mp-7631) <1 1 1> <1 0 0> 0.063 247.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.072 277.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.072 72.9
BN (mp-984) <1 0 0> <1 0 0> 0.073 58.3
C (mp-48) <1 1 1> <1 0 0> 0.073 335.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.078 102.1
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.084 303.1
Ge (mp-32) <1 0 0> <1 0 0> 0.085 131.2
BN (mp-984) <0 0 1> <1 1 0> 0.087 82.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.088 131.2
Ge (mp-32) <1 1 0> <1 1 0> 0.095 185.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.095 165.0
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.098 329.9
InAs (mp-20305) <1 1 1> <1 1 0> 0.099 329.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.099 185.6
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.100 144.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.107 185.6
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.107 329.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.108 185.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.111 165.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.111 306.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
159 99 99 0 0 0
99 159 99 0 0 0
99 99 159 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
11.9 -4.5 -4.5 0 0 0
-4.5 11.9 -4.5 0 0 0
-4.5 -4.5 11.9 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
68 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
1.65
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.034 3
LiCa6Ge (mp-12609) 0.0000 0.183 3
GaFeNi2 (mp-1065359) 0.0412 0.065 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.065 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
NpGe3 (mp-20365) 0.0000 0.000 2
AgPt3 (mp-30353) 0.0000 0.071 2
Nb3Si (mp-1004) 0.0000 0.220 2
TaIr3 (mp-265) 0.0000 0.000 2
Ce3In (mp-20984) 0.0000 0.000 2
H2 (mp-634659) 0.0000 0.000 1
Sn (mp-1022725) 0.0000 0.054 1
Sr (mp-76) 0.0000 0.006 1
Ni (mp-1056486) 0.0000 0.000 1
Cd (mp-1096861) 0.0000 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 Sn_d
Final Energy/Atom
-7.2704 eV
Corrected Energy
-29.0814 eV
-29.0814 eV = -29.0814 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 103638
Submitted by
User remarks:
  • Iron tin (3/1) - HP

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)