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-0.435 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.135 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 ToHC2N3 + TlBr2 + H4BrN + C + TlBr |
Band Gap2.027 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 231.5 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 150.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 231.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 231.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 231.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 308.6 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 231.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 231.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 154.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 77.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 231.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 308.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 231.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 77.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 77.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 154.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 231.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 308.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 308.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 231.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 231.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 231.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 308.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 231.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 308.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 231.5 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 231.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 308.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 231.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 231.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 231.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 308.6 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 308.6 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 154.3 |
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 |
---|---|---|---|
H4C5O2 (mp-995218) | 0.5848 | 0.235 | 3 |
Be(N3O7)2 (mp-30141) | 0.5867 | 0.055 | 3 |
H5(NO)3 (mp-555516) | 0.6579 | 0.283 | 3 |
H13(C5N)2 (mp-605048) | 0.4041 | 0.146 | 3 |
Mg4N6O19 (mp-779162) | 0.6246 | 0.091 | 3 |
H9C8NO2 (mp-998880) | 0.6183 | 0.145 | 4 |
H8C3N2O (mp-559139) | 0.5654 | 0.093 | 4 |
H7C(NO)3 (mp-557248) | 0.5824 | 0.396 | 4 |
H6CN2O3 (mp-557263) | 0.5782 | 0.375 | 4 |
H8C3SeN2 (mp-600366) | 0.5947 | 0.115 | 4 |
HC (mp-995197) | 0.7028 | 0.109 | 2 |
Al6H16C5(Cl2O)6 (mp-775365) | 0.5694 | 0.072 | 5 |
VH21C7N4Cl7 (mp-710509) | 0.5850 | 0.279 | 5 |
MoH17C5(NO)4 (mp-705911) | 0.6411 | 0.177 | 5 |
B3H12CN4O (mp-699467) | 0.5639 | 0.490 | 5 |
CuSi2H18C9O2 (mp-698318) | 0.5796 | 0.219 | 5 |
Cu2H26C6S7N12O5 (mp-774726) | 0.5805 | 0.036 | 6 |
PH15C18INCl2 (mp-601200) | 0.5761 | 0.223 | 6 |
ZnH16C6S2(N2Cl)2 (mp-722401) | 0.5863 | 0.118 | 6 |
NaH18C9I(NO)3 (mp-720100) | 0.4333 | 0.612 | 6 |
AgH8C5S2O2F3 (mp-559423) | 0.6031 | 0.239 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.7396 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6714 | 0.380 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.6896 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.5915 | 0.343 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.7376 | 0.078 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d H C Br N |
Final Energy/Atom-5.2222 eV |
Corrected Energy-550.3236 eV
Uncorrected energy = -543.1036 eV
Composition-based energy adjustment (-0.361 eV/atom x 20.0 atoms) = -7.2200 eV
Corrected energy = -550.3236 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)