material

Fe3Sn2

ID:

mp-27505

DOI:

10.17188/1201722


Tags: High pressure experimental phase Iron tin (3/2)

Material Details

Final Magnetic Moment
12.284 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.001 eV

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

Energy Above Hull / Atom
0.002 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
8.28 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
0.019 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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]
Ge (mp-32) <1 1 1> <0 0 1> 0.002 172.3
BN (mp-984) <1 0 1> <0 0 1> 0.004 221.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.005 172.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.005 344.5
Cu (mp-30) <1 1 1> <0 0 1> 0.006 295.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.021 172.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.029 295.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.029 295.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.029 295.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.030 221.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.036 105.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.040 182.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.047 172.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.073 319.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.082 221.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.083 24.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.092 24.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.097 73.8
GaN (mp-804) <0 0 1> <0 0 1> 0.103 172.3
Al (mp-134) <1 1 0> <0 0 1> 0.113 369.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.114 98.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.120 369.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.123 369.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.123 184.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.124 319.9
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.126 216.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.127 319.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.137 319.9
SiC (mp-7631) <1 1 0> <0 0 1> 0.139 246.1
CdS (mp-672) <0 0 1> <0 0 1> 0.144 295.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.149 270.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.163 319.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.175 49.2
BN (mp-984) <0 0 1> <0 0 1> 0.193 172.3
C (mp-48) <0 0 1> <0 0 1> 0.226 98.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.229 211.1
GaN (mp-804) <1 1 0> <0 0 1> 0.232 147.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.236 172.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.248 295.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.278 105.5
AlN (mp-661) <0 0 1> <0 0 1> 0.281 319.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.286 196.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.295 182.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.298 319.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.300 196.9
Mg (mp-153) <1 1 0> <0 0 1> 0.314 147.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.326 295.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.328 182.8
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.342 216.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.350 319.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 90 51 -8 -0 0
90 198 51 8 0 0
51 51 175 -0 -0 0
-8 8 -0 55 0 0
-0 0 -0 0 55 -8
0 0 0 0 -8 54
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.8 -1.1 1.3 0 0
-2.8 6.7 -1.1 -1.3 0 0
-1.1 -1.1 6.4 0 0 0
1.3 -1.3 0 18.7 0 0
0 0 0 0 18.7 2.6
0 0 0 0 2.6 18.9
Shear Modulus GV
58 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2ZnSi (mp-571566) 0.7041 0.000 3
Li2ZnGe (mp-569115) 0.7072 0.000 3
Ni3Sn2 (mp-669720) 0.5169 0.000 2
Mn3Sn2 (mp-600428) 0.5322 0.074 2
In2Pt3 (mp-510439) 0.2759 0.000 2
Tl2Pt3 (mp-30853) 0.1708 0.000 2
V3Sb2 (mp-29617) 0.2192 0.026 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 Sn_d
Final Energy/Atom
-6.6782 eV
Corrected Energy
-66.7819 eV
-66.7819 eV = -66.7819 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 71
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron tin (3/2)

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)