Final Magnetic Moment0.011 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-1.926 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRuF6 + RuF4 |
Band Gap0.651 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 274.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 230.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 230.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 287.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 284.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 57.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 57.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 287.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 287.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 230.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 230.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 230.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 230.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 284.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 287.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 287.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 262.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 284.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 152.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 230.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 230.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 131.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 142.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 131.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 230.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 230.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 230.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 230.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 262.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 287.8 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 133.3 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 284.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 57.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 131.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 213.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 262.2 |
BN (mp-984) | <1 1 1> | <0 1 1> | 274.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 287.8 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 152.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 172.7 |
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 |
---|---|---|---|
AgBi2F12 (mp-28965) | 0.4544 | 0.000 | 3 |
Te5(O2F11)2 (mp-27575) | 0.4642 | 0.002 | 3 |
Te7(OF5)6 (mp-540553) | 0.4014 | 0.008 | 3 |
Te7(OF5)6 (mp-560802) | 0.4053 | 0.008 | 3 |
Ta2AgF12 (mp-28375) | 0.4551 | 0.000 | 3 |
SbI(OF4)2 (mp-557917) | 0.3690 | 0.024 | 4 |
ReSbOF9 (mp-541654) | 0.5288 | 0.024 | 4 |
Sb2SNF11 (mp-560450) | 0.5251 | 0.067 | 4 |
Te6Mo(OF5)6 (mp-556854) | 0.5539 | 0.014 | 4 |
ReTe5O6F25 (mp-649177) | 0.5333 | 0.026 | 4 |
VF5 (mp-765140) | 0.2562 | 0.058 | 2 |
NbI5 (mp-31487) | 0.3908 | 0.019 | 2 |
RhF5 (mp-540622) | 0.1875 | 0.031 | 2 |
OsF5 (mp-540830) | 0.0772 | 0.000 | 2 |
PtF5 (mp-541341) | 0.3213 | 0.000 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.6348 | 0.080 | 5 |
CuAs2S4(O2F3)4 (mp-556926) | 0.7041 | 0.025 | 5 |
CdAs2S2(OF3)4 (mp-558288) | 0.7076 | 0.038 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.6796 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.7092 | 0.092 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv F |
Final Energy/Atom-4.6557 eV |
Corrected Energy-223.4735 eV
-223.4735 eV = -223.4735 eV (uncorrected energy)
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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)