Final Magnetic Moment0.091 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-0.484 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density8.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy3Ga2 + Dy |
Band Gap0.000 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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 0 1> | 291.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 233.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 164.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 123.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 291.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 246.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 164.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 291.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 291.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 291.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 164.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 291.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 174.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 233.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 233.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 233.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 216.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 174.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 291.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 246.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 174.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 246.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 233.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 291.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 233.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 233.2 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 164.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 216.9 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 216.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 291.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 233.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 153.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 116.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 116.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 174.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 174.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 153.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 153.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 116.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 291.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 58.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 291.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 291.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 174.9 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 123.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 233.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 291.5 |
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 |
---|---|---|---|
Fe5B2P (mp-9913) | 0.5202 | 0.000 | 3 |
SiB2Mo5 (mp-4984) | 0.4968 | 0.005 | 3 |
V5SiB2 (mp-10126) | 0.6021 | 0.000 | 3 |
Mn5B2P (mp-12633) | 0.4610 | 0.077 | 3 |
Lu5SbPd2 (mp-15846) | 0.5924 | 0.000 | 3 |
Y5Ga3 (mp-672256) | 0.2288 | 0.014 | 2 |
Sr5In3 (mp-570362) | 0.2422 | 0.006 | 2 |
Cr5B3 (mp-15617) | 0.2028 | 0.000 | 2 |
Sr5Cd3 (mp-542484) | 0.2264 | 0.000 | 2 |
Ca5Ag3 (mp-31172) | 0.2675 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ga_d |
Final Energy/Atom-4.4983 eV |
Corrected Energy-71.9731 eV
-71.9731 eV = -71.9731 eV (uncorrected energy)
|
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)