material

FeS

ID:

mp-505531

DOI:

10.17188/1262571

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

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

Material Details

Final Magnetic Moment
0.001 μB

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

Magnetic Ordering
NM
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

Electronic Structure

Topological data for ICSD ID 42977 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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 -1.4 108.9 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
47.19
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 0.026 3
KMnP (mp-863661) 0.5967 0.000 3
KMnP (mp-20422) 0.5812 0.000 3
RbMnAs (mp-20242) 0.5906 0.073 3
PrFePO (mp-505258) 0.3990 0.670 4
SmFePO (mp-505259) 0.3904 0.689 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
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User remarks:
  • 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)