Final Magnetic Moment0.081 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-0.712 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.176 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS + FeS2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 307.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 72.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 307.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 162.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 307.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 307.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 54.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 235.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 90.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 271.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 227.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 343.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 18.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 76.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 144.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 217.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 307.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 54.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 271.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 307.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 227.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 180.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 307.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 271.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 227.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 235.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 162.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 227.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 307.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 144.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 162.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 253.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 162.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 227.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 343.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 235.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 325.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 253.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 217.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 289.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 253.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 199.0 |
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 |
---|---|---|---|
Nb3IrS8 (mp-675367) | 0.6648 | 0.026 | 3 |
Nb3IrSe8 (mp-675066) | 0.6934 | 0.011 | 3 |
TbGaI (mp-1025099) | 0.7184 | 0.000 | 3 |
Li3BiS3 (mp-774336) | 0.6392 | 0.104 | 3 |
YGaI (mp-571210) | 0.6655 | 0.000 | 3 |
MoS2 (mvc-11780) | 0.6654 | 0.268 | 2 |
TcS2 (mp-9481) | 0.6481 | 0.000 | 2 |
SbO2 (mvc-12866) | 0.7147 | 0.387 | 2 |
ReS2 (mp-572758) | 0.6677 | 0.000 | 2 |
VTe2 (mp-11687) | 0.6178 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv S |
Final Energy/Atom-6.3264 eV |
Corrected Energy-93.8771 eV
-93.8771 eV = -88.5694 eV (uncorrected energy) - 5.3077 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)