Final Magnetic Moment0.984 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.678 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.296 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. |
Density2.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4CN2O + FeO + Dy2CO5 + Dy2O3 + H9C6N11 + C |
Band Gap2.655 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <1 0 0> | <1 0 0> | 174.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 101.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 199.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 199.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 95.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 286.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 286.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 101.2 |
BN (mp-984) | <1 1 0> | <1 0 1> | 199.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 199.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 286.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 95.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 190.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 286.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 286.3 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 286.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 95.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 286.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 190.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 190.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 190.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 202.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 190.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 190.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 190.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 202.4 |
C (mp-48) | <1 1 0> | <1 0 1> | 199.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 190.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 286.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 101.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 286.3 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 286.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 174.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 199.0 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 190.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 190.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 95.4 |
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 |
---|---|---|---|
KHoH8RuC6(N3O2)2 (mp-24765) | 0.4688 | 0.132 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Dy_3 Fe_pv H C N O |
Final Energy/Atom-6.6903 eV |
Corrected Energy-357.9050 eV
Uncorrected energy = -347.8970 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -357.9050 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)