Final Magnetic Moment2.249 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.141 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.144 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. |
Density9.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyMn12 + 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 295.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 221.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 221.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 295.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 271.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 271.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 260.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 221.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 221.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 260.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 260.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 271.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 260.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 147.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 221.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 312.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 221.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 271.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 260.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 208.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 221.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 260.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 208.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 295.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 52.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 90.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 295.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 260.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 271.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 260.7 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 260.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 156.4 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 295.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 295.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 260.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 260.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 295.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 208.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 271.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 260.7 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 221.2 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 221.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 260.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 260.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 73.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 221.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 271.0 |
C (mp-48) | <1 1 0> | <1 1 0> | 295.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 260.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 221.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
148 | 100 | 100 | -1 | -1 | 1 |
100 | 148 | 100 | -0 | -1 | 1 |
100 | 100 | 148 | -2 | -1 | 1 |
-1 | -0 | -2 | 163 | 0 | 0 |
-1 | -1 | -1 | 0 | 163 | 0 |
1 | 1 | 1 | 0 | 0 | 163 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.1 | -6.1 | -6.1 | 0 | 0 | -0.1 |
-6.1 | 15.1 | -6.1 | -0.1 | 0 | 0 |
-6.1 | -6.1 | 15.1 | 0.1 | 0.1 | 0 |
0 | -0.1 | 0.1 | 6.1 | 0 | 0 |
0 | 0 | 0.1 | 0 | 6.1 | 0 |
-0.1 | 0 | 0 | 0 | 0 | 6.1 |
Shear Modulus GV107 GPa |
Bulk Modulus KV116 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH78 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy6.06 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
NaAu2 (mp-1052) | 0.0000 | 0.000 | 2 |
HfCo2 (mp-2337) | 0.0000 | 0.000 | 2 |
PrNi2 (mp-2016) | 0.0000 | 0.012 | 2 |
NdPt2 (mp-2720) | 0.0000 | 0.000 | 2 |
LuNi2 (mp-2130) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Mn_pv |
Final Energy/Atom-7.5022 eV |
Corrected Energy-45.0133 eV
Uncorrected energy = -45.0133 eV
Corrected energy = -45.0133 eV
|
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)