material

FeS

ID:

mp-505531

DOI:

10.17188/1262571

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Iron(II) sulfide Iron sulfide - tetragonal, AFM checker board Mackinawite Iron sulfide Iron sulfide - tetragonal, ferromagnetic Iron sulfide - tetragonal, nonmagnetic High pressure experimental phase

Material Details

Final Magnetic Moment
-0.002 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.845 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsMnAs (mp-505016) 0.5868 0.012 3
RbMnP (mp-981536) 0.5761 0.010 3
KMnP (mp-863661) 0.5967 0.001 3
KMnP (mp-20422) 0.5812 0.000 3
RbMnAs (mp-20242) 0.5906 0.038 3
PrFePO (mp-505258) 0.3990 0.668 4
SmFePO (mp-505259) 0.3904 0.679 4
LaFePO (mp-542977) 0.4076 0.272 4
EuCuSeO (mp-510596) 0.3931 0.000 4
BaCuSeO (mp-1096855) 0.3834 0.253 4
SnO (mp-545820) 0.3175 0.001 2
SnO (mp-2097) 0.3118 0.000 2
ZnSe (mp-569679) 0.2379 0.160 2
FeSe (mp-20311) 0.2874 0.000 2
TiSe (mp-13152) 0.1485 0.297 2
Nd5Fe5As5O4F (mp-698941) 0.6723 0.160 5
SrNd7Fe8(AsO)8 (mp-705458) 0.5464 0.162 5
NaSr7Cu8(SF)8 (mp-603276) 0.5243 0.007 5
Sm6Fe6As6O5F (mp-697821) 0.6869 0.169 5
SrNd5Fe6(AsO)6 (mp-694989) 0.5521 0.172 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Naturally occurring pyrite (FeS2, Alfa Aesar) was mechanically milled at 400 rotations per minute (rpm) for 1 h using a planetary ball mill (MTI Corporation) in order to reduce the average particle si [...]
To prepare the sulfide spinel by FAST, powders of commercial binary compounds FeS (99.9% metal basis), and Cr2S3 (99% metal basis) were mixed in U.S. StoneWare mill using iron balls. FeS and Cr2S3 p [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition FeS.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv S
Final Energy/Atom
-6.8073 eV
Corrected Energy
-28.5562 eV
-28.5562 eV = -27.2293 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 238590
  • 633302
  • 182249
  • 42977
  • 43391
  • 182251
  • 81087
  • 182250
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron(II) sulfide

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)