Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.532 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.253 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. |
Density2.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSeCl7 + FeCl3 + N2 + Se |
Band Gap0.078 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 120.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 129.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 258.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 129.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 241.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 120.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 258.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 135.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 120.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 158.0 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 258.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 -1> | 135.7 |
Ge (mp-32) | <1 0 0> | <1 0 -1> | 135.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 -1> | 135.7 |
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 |
---|---|---|---|
VAsO5 (mvc-5644) | 0.5803 | 0.124 | 3 |
Na2Cr4O13 (mp-780184) | 0.6083 | 0.055 | 3 |
Si3NCl9 (mp-676128) | 0.6392 | 0.396 | 3 |
PBr2N (mp-652220) | 0.5865 | 0.000 | 3 |
Si2H6O (mp-27949) | 0.6339 | 0.050 | 3 |
GaSe2NCl6 (mp-567956) | 0.0663 | 0.085 | 4 |
AlS2(NCl2)2 (mp-557272) | 0.5710 | 0.090 | 4 |
P2NCl5O (mp-559917) | 0.5853 | 0.016 | 4 |
BeP2(HO)4 (mp-695815) | 0.6285 | 0.026 | 4 |
AlS2NCl6 (mp-559940) | 0.2739 | 0.010 | 4 |
CrO3 (mp-779941) | 0.6846 | 0.075 | 2 |
V2O5 (mp-776344) | 0.7414 | 0.012 | 2 |
CrO3 (mp-772550) | 0.6661 | 0.058 | 2 |
CrO3 (mp-715566) | 0.7171 | 0.054 | 2 |
CrO3 (mp-510421) | 0.6933 | 0.044 | 2 |
FeBN3O3F4 (mp-631397) | 0.7206 | 0.417 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.7399 | 0.540 | 5 |
FePH5NO4F (mp-705481) | 0.6382 | 0.649 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Se N Cl |
Final Energy/Atom-3.6258 eV |
Corrected Energy-159.7685 eV
Uncorrected energy = -145.0325 eV
Composition-based energy adjustment (-0.614 eV/atom x 24.0 atoms) = -14.7360 eV
Corrected energy = -159.7685 eV
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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)