Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.609 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.229 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. |
Density6.10 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 102.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 34.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 120.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 202.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 55.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 137.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 92.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 86.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 74.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 308.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 277.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 227.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 274.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 268.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 202.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 137.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 28.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 151.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 55.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 277.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 274.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 86.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 274.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 268.3 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 202.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 277.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 92.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 137.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 166.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 144.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 33.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 166.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 202.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 176.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 167.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 235.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 67.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 326.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 100.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 129.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 55.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 309.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 227.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 185.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 227.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 55.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 202.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 148.0 |
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 |
---|---|---|---|
LiCoS2 (mp-753946) | 0.5847 | 0.000 | 3 |
LiFeS2 (mp-756094) | 0.5925 | 0.110 | 3 |
LiMoO2 (mp-690493) | 0.5821 | 0.098 | 3 |
LiMoS2 (mp-30248) | 0.5809 | 0.023 | 3 |
LiNiS2 (mp-754727) | 0.5854 | 0.091 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.7244 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.7201 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.7348 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.7096 | 0.113 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.7039 | 0.107 | 4 |
CrAs (mp-20717) | 0.2450 | 0.000 | 2 |
CrAs (mp-1078213) | 0.2492 | 0.000 | 2 |
SbRu (mp-7565) | 0.3699 | 0.049 | 2 |
SbRh (mp-20619) | 0.3962 | 0.000 | 2 |
FeS (mp-21410) | 0.1413 | 0.229 | 2 |
Si (mp-8629) | 0.6141 | 0.292 | 1 |
Si (mp-92) | 0.6762 | 0.292 | 1 |
Ge (mp-78) | 0.6915 | 0.227 | 1 |
Sr (mp-10617) | 0.6428 | 0.259 | 1 |
Sn (mp-84) | 0.6701 | 0.018 | 1 |
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-6.5803 eV |
Corrected Energy-54.6541 eV
Uncorrected energy = -52.6421 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -54.6541 eV
|
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)