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-1.258 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density6.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy6Se11 + Cu5Sn2Se7 + Dy2Se3 + SnSe |
Band Gap1.128 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 333.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 66.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 200.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 333.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 115.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 271.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 66.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 200.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 66.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 112.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 333.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 271.6 |
BN (mp-984) | <1 0 1> | <1 0 1> | 224.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 230.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 333.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 271.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 66.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 271.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 200.0 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 115.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 230.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 333.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 115.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 112.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 200.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 133.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 271.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 200.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 266.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 133.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 333.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 271.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 66.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 200.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 271.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 266.6 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 230.9 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 266.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 271.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 133.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 115.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 200.0 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 200.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 200.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.10063 | 0.22723 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.22724 | 0.10063 | 0.00000 |
0.13200 | 0.13200 | -0.74654 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.76953 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
5.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.71 | -0.00 | 0.00 |
0.00 | 9.71 | 0.00 |
0.00 | 0.00 | 9.92 |
Dielectric Tensor εij (total) |
||
---|---|---|
19.09 | -0.00 | -0.00 |
0.00 | 19.09 | 0.00 |
-0.00 | 0.00 | 18.11 |
Polycrystalline dielectric constant
εpoly∞
9.78
|
Polycrystalline dielectric constant
εpoly
18.76
|
Refractive Index n3.13 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na9Cu2O7 (mp-779478) | 0.5788 | 0.084 | 3 |
Ca3SnS5 (mp-866863) | 0.5920 | 0.207 | 3 |
Na6CuO4 (mp-778925) | 0.6259 | 0.080 | 3 |
Na9Co2O7 (mp-542480) | 0.5916 | 0.088 | 3 |
Na3CoO3 (mp-775300) | 0.6167 | 0.183 | 3 |
Y3CuSnS7 (mp-17747) | 0.1797 | 0.013 | 4 |
Tb3CuSnSe7 (mp-18126) | 0.1134 | 0.019 | 4 |
Dy3CuSnS7 (mp-561499) | 0.2330 | 0.009 | 4 |
Ho3CuSnS7 (mp-554553) | 0.1894 | 0.019 | 4 |
Tb3CuSnS7 (mp-554781) | 0.1944 | 0.005 | 4 |
Bi2O3 (mp-23262) | 0.7404 | 0.000 | 2 |
MgSi2 (mp-1073316) | 0.7397 | 0.222 | 2 |
MgSi2 (mp-1073539) | 0.7353 | 0.183 | 2 |
Si (mp-676011) | 0.7044 | 0.447 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Cu_pv Sn_d Se |
Final Energy/Atom-5.1246 eV |
Corrected Energy-122.9913 eV
-122.9913 eV = -122.9913 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)