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-0.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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) | <1 1 0> | <1 1 0> | 302.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 227.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 267.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 227.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 278.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 278.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 227.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 267.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 227.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 151.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 214.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 227.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 278.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 267.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 267.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 227.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 278.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 267.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 214.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 151.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 321.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 267.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 75.7 |
Au (mp-81) | <1 1 1> | <1 1 1> | 92.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 227.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 227.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 227.0 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 278.1 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 321.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 227.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 321.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 267.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 227.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 227.0 |
C (mp-48) | <1 1 0> | <1 1 0> | 302.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 267.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 53.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 227.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 227.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 227.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 267.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 278.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 107.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 151.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 267.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 26 | 26 | 0 | 0 | 0 |
26 | 47 | 26 | 0 | 0 | 0 |
26 | 26 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
34.9 | -12.3 | -12.3 | 0 | 0 | 0 |
-12.3 | 34.9 | -12.3 | 0 | 0 | 0 |
-12.3 | -12.3 | 34.9 | 0 | 0 | 0 |
0 | 0 | 0 | 22.8 | 0 | 0 |
0 | 0 | 0 | 0 | 22.8 | 0 |
0 | 0 | 0 | 0 | 0 | 22.8 |
Shear Modulus GV31 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy2.86 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2MgTl (mp-2987) | 0.0000 | 0.017 | 3 |
ScAlAg2 (mp-31169) | 0.0000 | 0.000 | 3 |
TiInNi2 (mp-22463) | 0.0000 | 0.031 | 3 |
HoSnPd2 (mp-30731) | 0.0000 | 0.000 | 3 |
TiNi2Sb (mp-10261) | 0.0000 | 0.098 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Li3Bi (mp-23222) | 0.0000 | 0.000 | 2 |
BiF3 (mp-23301) | 0.0000 | 0.271 | 2 |
Ca3Tl (mp-30482) | 0.0000 | 0.046 | 2 |
GdMg3 (mp-20534) | 0.0000 | 0.042 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Mg_pv |
Final Energy/Atom-2.4264 eV |
Corrected Energy-9.7058 eV
Uncorrected energy = -9.7058 eV
Corrected energy = -9.7058 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)