material

Fe3Sn

ID:

mp-20883

DOI:

10.17188/1196079


Tags: Iron tin (3/1)

Material Details

Final Magnetic Moment
13.917 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
0.040 eV

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

Energy Above Hull / Atom
0.040 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
8.51 g/cm3

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

Decomposes To
Sn + 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.009 94.6
Al (mp-134) <1 0 0> <1 0 1> 0.012 244.9
KCl (mp-23193) <1 0 0> <1 0 1> 0.014 244.9
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.027 244.9
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.029 286.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.031 309.4
BN (mp-984) <0 0 1> <0 0 1> 0.032 103.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.032 77.3
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.032 94.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.034 139.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.039 180.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.042 70.9
BN (mp-984) <1 1 1> <1 1 0> 0.047 204.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.049 145.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.051 180.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.052 180.5
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.079 193.6
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.086 145.2
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.095 244.9
InAs (mp-20305) <1 1 1> <1 1 0> 0.096 327.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.096 189.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.098 309.4
Mg (mp-153) <1 0 1> <0 0 1> 0.103 283.6
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.106 286.7
AlN (mp-661) <0 0 1> <0 0 1> 0.110 25.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.110 180.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.110 47.3
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.113 327.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.113 189.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.118 118.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.120 94.6
Si (mp-149) <1 0 0> <1 0 0> 0.126 118.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.127 77.3
C (mp-66) <1 1 0> <1 1 1> 0.133 145.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.141 286.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.150 77.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.153 307.4
Te2W (mp-22693) <0 0 1> <1 0 1> 0.154 174.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.158 236.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.158 25.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.166 94.6
LiF (mp-1138) <1 1 1> <1 0 1> 0.175 314.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.177 212.8
C (mp-48) <1 1 1> <1 1 0> 0.186 204.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.193 180.5
SiC (mp-7631) <1 1 1> <1 0 0> 0.194 165.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.195 122.9
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.195 286.7
BN (mp-984) <1 0 0> <1 0 1> 0.200 314.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.201 260.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 93 92 0 0 0
93 182 92 0 0 0
92 92 258 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
8 -3.2 -1.7 0 0 0
-3.2 8 -1.7 0 0 0
-1.7 -1.7 5.1 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 22.6
Shear Modulus GV
54 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Sn_d
Final Energy/Atom
-7.3085 eV
Corrected Energy
-58.4677 eV
-58.4677 eV = -58.4677 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24569
  • 108474
  • 633757

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)