Final Magnetic Moment0.000 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-0.599 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. |
Density8.93 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 78.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 140.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 160.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 243.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 246.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 182.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 160.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 195.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 370.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 281.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 281.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 97.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 253.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 78.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 253.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 281.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 58.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 331.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 304.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 105.6 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 256.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 246.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 97.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 97.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 253.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 253.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 243.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 246.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 201.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 316.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 281.7 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 281.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 105.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 140.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 70.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 256.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 312.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 312.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 60 | 35 | 0 | 0 | 0 |
60 | 131 | 35 | 0 | 0 | 0 |
35 | 35 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10 | -4 | -2 | 0 | 0 | 0 |
-4 | 10 | -2 | 0 | 0 | 0 |
-2 | -2 | 10.7 | 0 | 0 | 0 |
0 | 0 | 0 | 20.8 | 0 | 0 |
0 | 0 | 0 | 0 | 20.8 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Shear Modulus GV42 GPa |
Bulk Modulus KV70 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YAgSn (mp-5729) | 0.0222 | 0.000 | 3 |
TbAgSn (mp-31422) | 0.0143 | 0.000 | 3 |
TbAgPb (mp-31447) | 0.0729 | 0.000 | 3 |
HoAgSn (mp-4311) | 0.0506 | 0.000 | 3 |
ErAgSn (mp-569724) | 0.0514 | 0.000 | 3 |
BaLi2(MgGe)2 (mp-569396) | 0.7335 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.7239 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.7187 | 0.000 | 4 |
BaLi2(MgSi)2 (mp-570771) | 0.7156 | 0.001 | 4 |
LiY(CuP)2 (mp-1018791) | 0.7420 | 0.000 | 4 |
EuTl2 (mp-30630) | 0.2479 | 0.000 | 2 |
EuIn2 (mp-636316) | 0.2578 | 0.000 | 2 |
YbIn2 (mp-568058) | 0.2469 | 0.000 | 2 |
ThHg2 (mp-2215) | 0.2879 | 0.000 | 2 |
CaIn2 (mp-21068) | 0.2487 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ag Sn_d |
Final Energy/Atom-4.4098 eV |
Corrected Energy-26.4586 eV
Uncorrected energy = -26.4586 eV
Corrected energy = -26.4586 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)