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-1.460 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.348 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. |
Density2.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCF4 + CO2 + TeF4 + C |
Band Gap3.590 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 213.7 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 151.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 213.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 156.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 156.4 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 156.4 |
WSe2 (mp-1821) | <1 0 0> | <0 1 -1> | 150.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 -1 0> | 173.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4C5O2 (mp-995218) | 0.6891 | 0.235 | 3 |
Be(N3O7)2 (mp-30141) | 0.7188 | 0.055 | 3 |
H4N2O3 (mp-707104) | 0.7065 | 0.170 | 3 |
H13(C5N)2 (mp-605048) | 0.6854 | 0.146 | 3 |
Mg4N6O19 (mp-779162) | 0.7306 | 0.091 | 3 |
H8C3N2O (mp-559139) | 0.6281 | 0.093 | 4 |
H14C5(SN)2 (mp-557333) | 0.6045 | 0.102 | 4 |
HgC2O2F3 (mp-558982) | 0.5986 | 0.127 | 4 |
SiH17C11N (mp-571097) | 0.6036 | 0.101 | 4 |
H8C3SeN2 (mp-600366) | 0.6120 | 0.115 | 4 |
C37F21 (mp-555948) | 0.7397 | 0.233 | 2 |
B3H60C16(NO)12 (mp-677715) | 0.6159 | 0.123 | 5 |
C3ICl(OF3)2 (mp-554739) | 0.5329 | 0.197 | 5 |
H6CSBrN3 (mp-703380) | 0.6116 | 0.141 | 5 |
CuSi2H18C9O2 (mp-698318) | 0.5562 | 0.219 | 5 |
CuH12C5S4N (mp-698375) | 0.6089 | 0.110 | 5 |
Li2H12C3SN6O7 (mp-722272) | 0.6188 | 0.000 | 6 |
ZnH16C6S2(N2Cl)2 (mp-722401) | 0.6028 | 0.118 | 6 |
AgH8C5S2O2F3 (mp-559423) | 0.6424 | 0.239 | 6 |
P2H6C4N2Cl2O (mp-557379) | 0.6265 | 0.307 | 6 |
P2H6C5N2Cl4O (mp-605047) | 0.6249 | 0.401 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.6566 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.4732 | 0.380 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.6464 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6719 | 0.343 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.7026 | 0.158 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te C O F |
Final Energy/Atom-5.8993 eV |
Corrected Energy-601.1667 eV
-601.1667 eV = -589.9300 eV (uncorrected energy) - 11.2366 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)