material

FeSn2

ID:

mp-22752

DOI:

10.17188/1198948


Tags: Iron stannide (1/2) Iron tin (1/2) Iron tin (1:2)

Material Details

Final Magnetic Moment
3.179 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
0.022 eV

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

Energy Above Hull / Atom
0.022 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
8.47 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 344.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.001 43.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 344.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.003 172.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.005 297.3
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.005 297.3
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.005 297.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.013 99.1
Ag (mp-124) <1 0 0> <0 0 1> 0.015 86.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.015 43.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.016 49.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.018 131.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.018 315.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.018 175.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.019 49.5
TePb (mp-19717) <1 1 1> <1 1 0> 0.021 148.6
SiC (mp-8062) <1 1 1> <1 1 0> 0.027 99.1
AlN (mp-661) <1 0 0> <1 0 0> 0.037 315.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.037 35.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.038 245.2
Ag (mp-124) <1 1 0> <1 0 0> 0.040 245.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.041 344.4
C (mp-66) <1 0 0> <0 0 1> 0.046 215.3
Au (mp-81) <1 1 0> <1 0 0> 0.047 245.2
Cu (mp-30) <1 1 1> <1 1 0> 0.057 297.3
Au (mp-81) <1 0 0> <0 0 1> 0.060 86.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.062 301.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.063 344.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.064 215.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.066 175.2
SiC (mp-7631) <1 1 0> <1 0 0> 0.069 245.2
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.090 346.8
Ni (mp-23) <1 0 0> <1 1 1> 0.090 196.9
Cu (mp-30) <1 0 0> <0 0 1> 0.092 172.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.096 350.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.097 344.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.121 198.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.122 215.3
Al (mp-134) <1 0 0> <0 0 1> 0.125 215.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.130 315.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.137 245.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.160 245.2
BN (mp-984) <1 0 0> <1 1 1> 0.162 196.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.164 215.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.167 105.1
SiC (mp-7631) <1 0 1> <1 0 1> 0.185 333.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.186 247.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.200 215.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.226 175.2
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.234 111.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 41 41 -0 -0 -0
41 168 21 0 -0 0
41 21 168 0 -0 -0
-0 0 0 62 0 -0
-0 -0 -0 0 43 0
-0 0 -0 -0 0 43
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.4 -1.4 0 0 0
-1.4 6.3 -0.5 0 0 0
-1.4 -0.5 6.3 0 0 0
0 0 0 16.2 0 0
0 0 0 0 23.2 0
0 0 0 0 0 23.2
Shear Modulus GV
57 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Sn_d
Final Energy/Atom
-5.4715 eV
Corrected Energy
-32.8291 eV
-32.8291 eV = -32.8291 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 633760
  • 102800
  • 604017
  • 103636
  • 409909
  • 24570
  • 247483
  • 633758

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)