Final Magnetic Moment0.002 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-1.317 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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 ToHCNO + H5CNO3 + Dy2CO5 + C |
Band Gap4.552 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 239.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 335.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 191.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 213.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 239.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 284.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 213.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 335.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 335.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 239.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 143.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 47.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 214.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 335.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 239.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 239.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 213.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 143.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 107.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 319.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 287.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 257.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 335.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 257.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 159.7 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 213.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 214.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 335.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 239.5 |
MoS2 (mp-1434) | <1 1 0> | <1 0 -1> | 239.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 319.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 214.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 214.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 214.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 143.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 335.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 335.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 287.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 239.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 239.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 335.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 319.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 239.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 239.7 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 216.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 335.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 191.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 107.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 213.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmBO3 (mp-8627) | 0.5752 | 0.000 | 3 |
Sn(NO3)4 (mp-30989) | 0.6453 | 0.000 | 3 |
KNO3 (mp-1020193) | 0.5560 | 0.013 | 3 |
NdBO3 (mp-13514) | 0.5525 | 0.000 | 3 |
DyBO3 (mp-12315) | 0.6398 | 0.000 | 3 |
KDy(CO3)2 (mp-9807) | 0.5160 | 0.000 | 4 |
KGd(CO3)2 (mp-9806) | 0.5226 | 0.000 | 4 |
KYb(CO3)2 (mp-9805) | 0.4940 | 0.000 | 4 |
KHo(CO3)2 (mp-9804) | 0.5239 | 0.000 | 4 |
SrH2(CO2)2 (mp-556478) | 0.4946 | 0.133 | 4 |
ErH9C5(NO4)2 (mp-675944) | 0.0510 | 0.104 | 5 |
K5YH8(CO2)8 (mp-738684) | 0.4536 | 0.121 | 5 |
KGdCO3F2 (mp-554005) | 0.5848 | 0.000 | 5 |
TmH16C4N11O13 (mp-722318) | 0.5444 | 0.179 | 5 |
KYH4C4O9 (mp-698263) | 0.4294 | 0.393 | 5 |
H8AuC2S2BrN4 (mp-740707) | 0.7234 | 0.028 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 H C N O |
Final Energy/Atom-6.5078 eV |
Corrected Energy-168.3122 eV
-168.3122 eV = -162.6939 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)