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-0.313 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H4IN + HgI2 + C |
Band Gap1.755 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 |
---|---|---|---|
Si(H3C)2 (mp-978595) | 0.5659 | 0.056 | 3 |
H22C10O3 (mp-707910) | 0.5967 | 0.075 | 3 |
Al(TeCl2)2 (mp-540628) | 0.4993 | 0.000 | 3 |
Al(SeCl2)2 (mp-574529) | 0.5736 | 0.000 | 3 |
BH6N (mp-675418) | 0.5969 | 0.012 | 3 |
H6CIN (mp-997571) | 0.5916 | 0.058 | 4 |
H8C2BrN (mp-758655) | 0.6006 | 0.080 | 4 |
H8S2N2O5 (mp-706653) | 0.5512 | 0.075 | 4 |
BH8CN (mp-567989) | 0.5399 | 0.110 | 4 |
PH3CS3 (mp-559616) | 0.5500 | 0.021 | 4 |
H34C19 (mp-866659) | 0.4124 | 0.060 | 2 |
H34C19 (mp-30168) | 0.4122 | 0.055 | 2 |
HgTe3H12C4N (mp-698518) | 0.3262 | 0.101 | 5 |
ZnH16C4(Br2N)2 (mp-567794) | 0.4192 | 0.056 | 5 |
CoH16C4(NCl2)2 (mp-568314) | 0.3965 | 0.051 | 5 |
HgH24C8(I2N)2 (mp-605659) | 0.2853 | 0.115 | 5 |
MnH16C4(Br2N)2 (mp-24824) | 0.4175 | 0.058 | 5 |
BH11C4NClF4 (mp-559235) | 0.5342 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.5426 | 0.111 | 6 |
KSn2H36C12(Se2N)3 (mp-708999) | 0.4451 | 0.088 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.6081 | 0.018 | 6 |
FeGe4H24C8(S5N)2 (mp-736330) | 0.5426 | 0.083 | 6 |
SiPH18C6INCl (mp-738707) | 0.7309 | 0.083 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg H C I N |
Final Energy/Atom-4.1453 eV |
Corrected Energy-795.8992 eV
-795.8992 eV = -795.8992 eV (uncorrected energy)
|
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)