Final Magnetic Moment0.001 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-1.831 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbSe5F6 (mp-667742) | 0.4959 | 0.150 | 3 |
As2S2F3 (mp-27717) | 0.5201 | 0.070 | 3 |
Nb2Se17Cl12 (mp-573340) | 0.5545 | 0.000 | 3 |
Sb2S19F12 (mp-723419) | 0.5600 | 0.000 | 3 |
Re(Te4Cl3)2 (mp-624000) | 0.5294 | 0.059 | 3 |
TeAs(SeF3)2 (mp-651161) | 0.4871 | 0.109 | 4 |
TeAs(Se2F3)2 (mp-650674) | 0.4348 | 0.086 | 4 |
AsS7IF6 (mp-637112) | 0.4780 | 0.000 | 4 |
SbAs3(S2F3)2 (mp-560107) | 0.5157 | 0.046 | 4 |
Te3As2(SF4)3 (mp-662789) | 0.4698 | 0.087 | 4 |
Mn2F7 (mp-765941) | 0.7238 | 0.033 | 2 |
TeI4 (mp-651155) | 0.6576 | 0.002 | 2 |
TeI4 (mp-570884) | 0.6654 | 0.000 | 2 |
MoCl4 (mp-684560) | 0.6260 | 0.107 | 2 |
AuF5 (mp-30103) | 0.7346 | 0.000 | 2 |
Te4As2S5(OF6)2 (mp-651154) | 0.6191 | 0.111 | 5 |
Te4As2S(OF6)2 (mp-561487) | 0.6551 | 0.116 | 5 |
Ca2CdH24(ClO2)6 (mp-720868) | 0.6407 | 0.023 | 5 |
HfMo2Se8(Cl7O)2 (mp-629742) | 0.6202 | 0.026 | 5 |
ZrMo2Se8(Cl7O)2 (mp-565934) | 0.6112 | 0.015 | 5 |
AgAsS6N4(OF3)2 (mp-649756) | 0.7397 | 0.142 | 6 |
AsSeS2N2ClF6 (mp-561321) | 0.6768 | 0.065 | 6 |
Te2As2Se8S(OF6)2 (mp-557236) | 0.4801 | 0.075 | 6 |
NbSe2SN2ClF6 (mp-560589) | 0.6969 | 0.061 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As S F |
Final Energy/Atom-4.2928 eV |
Corrected Energy-797.9913 eV
-797.9913 eV = -755.5298 eV (uncorrected energy) - 42.4614 eV (MP Anion Correction)
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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)