Final Magnetic Moment0.064 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.449 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.389 eVThe 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. |
Density5.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS |
Band Gap0.000 eVIn 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. |
Hermann MauguinP62c [190] |
HallP 6c 2c |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 147.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 221.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 240.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 147.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 361.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 210.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 269.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 221.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 210.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 270.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 134.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 116.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 361.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 221.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 210.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 221.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 295.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 361.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 202.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 270.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 210.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 270.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 240.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 270.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 361.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 270.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 210.7 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 233.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 295.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 240.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Te3As (mp-28968) | 0.6986 | 0.000 | 3 |
Li2FeS2 (mp-756348) | 0.6344 | 0.318 | 3 |
Rb3Pb4Au (mp-608081) | 0.7143 | 0.076 | 3 |
Li3(FeS2)2 (mp-768335) | 0.7399 | 0.237 | 3 |
Ca3(AlAs2)2 (mp-28304) | 0.6866 | 0.118 | 3 |
Nb4O5 (mp-28212) | 0.7294 | 0.022 | 2 |
Ge5Ir4 (mp-541844) | 0.6994 | 0.000 | 2 |
FeS (mp-673172) | 0.1735 | 0.389 | 2 |
FeS (mp-849091) | 0.4584 | 0.389 | 2 |
Explore more synthesis descriptions for materials of composition FeS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv S |
Final Energy/Atom-6.4202 eV |
Corrected Energy-162.0475 eV
-162.0475 eV = -154.0860 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
|
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)