material

Fe3SnC

ID:

mp-21850

DOI:

10.17188/1197196


Tags: Iron tin carbide (3/1/1)

Material Details

Final Magnetic Moment
4.631 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
0.069 eV

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

Energy Above Hull / Atom
0.069 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
8.41 g/cm3

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

Decomposes To
C + 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 42.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 30.3
Mg (mp-153) <1 0 0> <1 1 0> 0.007 149.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.009 136.3
Mg (mp-153) <0 0 1> <1 1 1> 0.010 26.2
InP (mp-20351) <1 1 1> <1 1 1> 0.011 183.6
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.013 235.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.013 42.8
WS2 (mp-224) <1 1 1> <1 1 1> 0.013 78.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.014 192.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.014 30.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.015 128.5
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.020 235.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.024 42.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.025 235.5
Ni (mp-23) <1 1 0> <1 1 0> 0.025 192.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.026 299.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.033 333.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.037 166.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.041 26.2
WS2 (mp-224) <1 0 1> <1 1 0> 0.041 278.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.042 26.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.045 192.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.047 183.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.049 151.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.050 52.5
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.051 321.2
BN (mp-984) <0 0 1> <1 1 1> 0.055 104.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.057 75.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.061 235.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.065 287.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.068 257.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.069 64.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.069 183.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.071 75.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.072 227.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.072 60.6
C (mp-48) <1 0 0> <1 1 0> 0.081 171.3
Si (mp-149) <1 1 0> <1 1 0> 0.090 42.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.096 42.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.098 136.3
Si (mp-149) <1 0 0> <1 0 0> 0.098 30.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.098 171.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.103 318.0
Mg (mp-153) <1 1 1> <1 1 1> 0.104 209.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.105 30.3
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.111 257.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.115 75.7
Si (mp-149) <1 1 1> <1 1 0> 0.116 257.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 74 74 0 0 0
74 272 74 0 0 0
74 74 272 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.9 -0.9 0 0 0
-0.9 4.2 -0.9 0 0 0
-0.9 -0.9 4.2 0 0 0
0 0 0 24.6 0 0
0 0 0 0 24.6 0
0 0 0 0 0 24.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Fe_pv Sn_d
Final Energy/Atom
-7.6544 eV
Corrected Energy
-38.2721 eV
-38.2721 eV = -38.2721 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76842

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)