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-0.502 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density1.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H4BrN + ZnBr2 + C |
Band Gap4.069 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 |
sign indicates spin ↑ ↓
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 109.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 109.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 172.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 166.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 109.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 166.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 219.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 109.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 125.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 166.8 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 125.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 109.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 109.6 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 219.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 219.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 109.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 109.6 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 109.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 109.6 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 219.3 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 219.3 |
Fe2O3 (mp-24972) | <1 1 0> | <0 1 0> | 125.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 109.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si(H3C)2 (mp-978595) | 0.5260 | 0.055 | 3 |
H22C10O3 (mp-707910) | 0.5563 | 0.076 | 3 |
BH4N (mp-27341) | 0.5447 | 0.008 | 3 |
BH6N (mp-675418) | 0.5169 | 0.013 | 3 |
BH7N2 (mp-27612) | 0.5334 | 0.215 | 3 |
H6CIN (mp-997571) | 0.5499 | 0.058 | 4 |
BH8CN (mp-567989) | 0.4780 | 0.110 | 4 |
H8C2I3N (mp-568713) | 0.4987 | 0.057 | 4 |
H8C2IN (mp-644101) | 0.5431 | 0.073 | 4 |
GaH13(C2N)2 (mp-570588) | 0.5640 | 0.152 | 4 |
H2C (mp-985782) | 0.7034 | 0.044 | 2 |
H34C19 (mp-866659) | 0.4575 | 0.060 | 2 |
H34C19 (mp-30168) | 0.4732 | 0.055 | 2 |
FeH16C4(NCl2)2 (mp-709074) | 0.3920 | 0.060 | 5 |
CoH16C4(NCl2)2 (mp-568314) | 0.2526 | 0.052 | 5 |
LiAlH16(CN)4 (mp-698470) | 0.4104 | 0.117 | 5 |
Hg2H12C4I5N (mp-605752) | 0.4192 | 0.076 | 5 |
MnH16C4(Br2N)2 (mp-24824) | 0.4306 | 0.059 | 5 |
CoH32C8S4(NO5)2 (mp-656153) | 0.6663 | 0.436 | 6 |
H8C3SN(OF)3 (mp-23777) | 0.5350 | 0.245 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6650 | 0.114 | 6 |
KSn2H36C12(Se2N)3 (mp-708999) | 0.6475 | 0.088 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.6483 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn H C Br N |
Final Energy/Atom-4.6658 eV |
Corrected Energy-503.9042 eV
-503.9042 eV = -503.9042 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)