Final Magnetic Moment0.023 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-1.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2S(O2F3)2 + Te2SO7 + TeF4 + SeS7 + AsF3 + Se |
Band Gap1.399 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 264.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 264.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 132.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 198.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 330.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 264.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 330.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 198.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 330.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 330.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 264.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 198.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 330.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 330.4 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 264.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 330.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 330.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 330.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 66.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 330.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 330.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 264.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 264.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 330.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 330.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 264.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 330.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 198.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 330.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 264.3 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 264.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 198.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 198.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 198.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 330.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 264.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 330.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 132.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 330.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 330.4 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 264.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 330.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 330.4 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 330.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 330.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 330.4 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 330.4 |
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 |
---|---|---|---|
Pt4(O3F8)3 (mp-675449) | 0.5971 | 0.221 | 3 |
SbSe5F6 (mp-667742) | 0.5959 | 0.150 | 3 |
As2S2F3 (mp-27717) | 0.4755 | 0.070 | 3 |
Sb2S19F12 (mp-723419) | 0.5525 | 0.000 | 3 |
As(S2F3)2 (mp-27578) | 0.4801 | 0.000 | 3 |
TeAs(Se2F3)2 (mp-650674) | 0.4682 | 0.086 | 4 |
SbS7IF6 (mp-555408) | 0.5077 | 0.000 | 4 |
AsS7IF6 (mp-637112) | 0.4401 | 0.000 | 4 |
SbAs3(S2F3)2 (mp-560107) | 0.4764 | 0.046 | 4 |
As2Se3(NF6)2 (mp-541401) | 0.4955 | 0.105 | 4 |
Mn2F7 (mp-765941) | 0.7364 | 0.033 | 2 |
Te4As2S5(OF6)2 (mp-651154) | 0.4669 | 0.111 | 5 |
Te4As2S(OF6)2 (mp-561487) | 0.5534 | 0.116 | 5 |
SbSe2S(NF3)2 (mp-557904) | 0.5192 | 0.079 | 5 |
As2Se2S(NF6)2 (mp-541335) | 0.5685 | 0.083 | 5 |
AsSe2S(NF3)2 (mp-560986) | 0.5005 | 0.083 | 5 |
AgAsS6N4(OF3)2 (mp-649756) | 0.6932 | 0.142 | 6 |
AgSbTe6S16(OF5)6 (mp-555028) | 0.7434 | 0.161 | 6 |
AsSeS2N2ClF6 (mp-561321) | 0.4591 | 0.065 | 6 |
NbSe2SN2ClF6 (mp-560589) | 0.5592 | 0.061 | 6 |
FeH2C4N4Cl6O (mp-743856) | 0.7026 | 1.272 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te As Se S O F |
Final Energy/Atom-4.2444 eV |
Corrected Energy-466.6721 eV
-466.6721 eV = -458.3999 eV (uncorrected energy) - 8.2722 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)