material

FeSn

ID:

mp-21260

DOI:

10.17188/1196531

Warnings: [?]
  1. Volume change > 20.0%

Tags: Iron stannide (1/1) Iron tin (1/1)

Material Details

Final Magnetic Moment
5.782 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
0.000 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
7.99 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
P6/mmm [191]
Hall
-P 6 2
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]
GaN (mp-804) <0 0 1> <0 0 1> 0.004 170.6
C (mp-48) <0 0 1> <1 0 1> 0.010 237.9
MgO (mp-1265) <1 0 0> <1 0 1> 0.012 271.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.015 170.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.030 213.1
Ni (mp-23) <1 1 0> <1 0 0> 0.031 260.5
GaN (mp-804) <1 0 1> <1 0 1> 0.032 305.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.036 292.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.039 170.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.045 205.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.052 213.1
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.063 135.9
Si (mp-149) <1 1 0> <1 0 0> 0.066 213.1
BN (mp-984) <1 0 1> <0 0 1> 0.067 219.3
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.071 213.1
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.088 213.1
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.097 143.1
Ge (mp-32) <1 1 1> <0 0 1> 0.102 170.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.102 292.4
Mg (mp-153) <1 0 1> <1 0 1> 0.103 305.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.104 260.5
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.114 271.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.121 97.5
Mg (mp-153) <1 0 0> <1 0 0> 0.123 118.4
C (mp-66) <1 0 0> <1 0 0> 0.128 189.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.131 219.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.133 307.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.135 170.6
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.157 135.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.160 355.2
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.161 143.1
GaN (mp-804) <1 1 0> <1 0 0> 0.167 118.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.176 164.1
AlN (mp-661) <1 1 1> <1 0 0> 0.182 142.1
GaN (mp-804) <1 0 0> <1 0 0> 0.184 118.4
Ni (mp-23) <1 0 0> <1 0 1> 0.194 169.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.198 170.6
CdS (mp-672) <1 1 1> <1 0 0> 0.202 307.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.213 48.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.215 118.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.217 307.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.225 205.1
SiC (mp-7631) <1 0 1> <1 1 0> 0.230 287.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.234 238.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.249 170.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.250 170.6
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.259 284.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.261 260.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.273 213.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.274 118.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 86 43 0 0 -0
86 185 43 -0 -0 -0
43 43 189 0 -0 -0
0 0 0 48 -0 0
-0 -0 -0 -0 48 0
-0 -0 -0 -0 -0 50
Compliance Tensor Sij (10-12Pa-1)
7 -3 -0.9 0 0 0
-3 7 -0.9 0 0 0
-0.9 -0.9 5.7 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 20.1
Shear Modulus GV
55 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.27

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
-6.2353 eV
Corrected Energy
-37.4116 eV
-37.4116 eV = -37.4116 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161120
  • 161121
  • 161122
  • 103635
  • 633740
  • 103634
  • 152339
  • 161109
  • 161112
  • 633747
  • 161119

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)