Final Magnetic Moment0.001 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-0.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density13.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyIr2 + Dy5Ir3 + DyAu |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 0 0> | 296.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 246.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 246.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 279.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 345.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 85.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 279.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 197.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 209.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 256.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 85.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 209.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 279.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 171.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 246.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 279.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 148.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 85.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 49.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 246.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 197.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 345.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 209.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 148.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 85.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 256.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 69.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 246.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 256.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 209.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 209.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 345.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 279.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 345.6 |
C (mp-66) | <1 0 0> | <1 1 1> | 256.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 345.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 171.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 197.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 246.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 279.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 279.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 246.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 246.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
151 | 89 | 89 | 0 | 0 | 0 |
89 | 151 | 89 | 0 | 0 | 0 |
89 | 89 | 151 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.8 | -4.4 | -4.4 | 0 | 0 | 0 |
-4.4 | 11.8 | -4.4 | 0 | 0 | 0 |
-4.4 | -4.4 | 11.8 | 0 | 0 | 0 |
0 | 0 | 0 | 27.9 | 0 | 0 |
0 | 0 | 0 | 0 | 27.9 | 0 |
0 | 0 | 0 | 0 | 0 | 27.9 |
Shear Modulus GV34 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH110 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce2ZnHg (mp-985471) | 0.0000 | 0.047 | 3 |
Er2ZnOs (mp-861636) | 0.0000 | 0.000 | 3 |
NaDyTl2 (mp-865114) | 0.0000 | 0.000 | 3 |
YMgZn2 (mp-865515) | 0.0000 | 0.000 | 3 |
Li2TlAu (mp-865711) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Yb3Re (mp-980049) | 0.0000 | 0.551 | 2 |
V3Cu (mp-979283) | 0.0000 | 0.159 | 2 |
AcH3 (mp-861605) | 0.0000 | 0.000 | 2 |
ReP3 (mp-974565) | 0.0000 | 0.826 | 2 |
Eu3Re (mp-1006150) | 0.0000 | 0.623 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ir Au |
Final Energy/Atom-6.1720 eV |
Corrected Energy-24.6879 eV
-24.6879 eV = -24.6879 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)