material

FeS

ID:

mp-505531

DOI:

10.17188/1262571


Tags: Iron sulfide Iron sulfide - tetragonal, nonmagnetic Iron sulfide - tetragonal, AFM checker board Mackinawite Iron sulfide - tetragonal, ferromagnetic

Material Details

Final Magnetic Moment
-0.000 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
-0.847 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
4.14 g/cm3

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

Decomposes To
Stable
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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]
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.001 156.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.003 215.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.003 64.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.003 156.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.004 27.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.006 156.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.007 129.3
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.008 187.9
CdS (mp-672) <1 0 0> <1 0 1> 0.008 258.4
InP (mp-20351) <1 1 0> <1 1 0> 0.009 305.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.009 249.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.012 58.8
C (mp-48) <0 0 1> <1 0 0> 0.017 58.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.018 64.6
KCl (mp-23193) <1 1 1> <1 0 0> 0.018 215.7
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.021 275.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.021 176.5
MgO (mp-1265) <1 1 0> <1 1 1> 0.023 153.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.033 271.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.034 156.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.034 156.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.037 156.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.037 64.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.037 55.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.038 117.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.038 196.1
Cu (mp-30) <1 1 0> <1 1 0> 0.039 55.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.041 98.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.041 83.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.043 255.0
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.045 117.4
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.046 90.5
Al (mp-134) <1 1 0> <1 0 0> 0.046 156.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.048 64.6
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.048 294.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.049 271.5
SiC (mp-7631) <1 0 1> <0 0 1> 0.049 336.1
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.050 47.0
SiC (mp-7631) <1 1 1> <1 1 1> 0.053 244.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.054 305.1
Al (mp-134) <1 0 0> <0 0 1> 0.054 64.6
C (mp-66) <1 1 0> <1 1 0> 0.056 55.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.058 249.6
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.058 206.8
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.059 183.6
YVO4 (mp-19133) <1 1 1> <1 1 1> 0.060 244.8
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.061 140.9
C (mp-66) <1 1 1> <1 1 1> 0.062 153.0
WS2 (mp-224) <1 0 1> <0 0 1> 0.062 232.7
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.063 164.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 81 3 0 0 0
81 137 3 0 0 0
3 3 9 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
11.3 -6.7 -1.4 0 0 0
-6.7 11.3 -1.4 0 0 0
-1.4 -1.4 108.8 0 0 0
0 0 0 610 0 0
0 0 0 0 610 0
0 0 0 0 0 10.1
Shear Modulus GV
33 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
47.18
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Fe_pv S
Final Energy/Atom
-6.8092 eV
Corrected Energy
-28.5639 eV
-28.5639 eV = -27.2369 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42977
  • 182249
  • 182250
  • 182251
  • 633302
  • 81087
  • 43391

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)