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-1.799 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnS2 + Cu2SnS3 + Y2S3 |
Band Gap1.601 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <0 0 1> | <1 0 0> | 306.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 306.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 134.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 306.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 306.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 205.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 122.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 205.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 306.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 245.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 205.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 247.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 245.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 212.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 245.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 184.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 205.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 306.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 306.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 245.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 306.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 306.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 106.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 205.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 245.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 205.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 82.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 245.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 184.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 212.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 212.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 306.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 184.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 306.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 165.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 247.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 184.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 306.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 247.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 247.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 165.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 165.3 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 205.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 247.9 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 102.9 |
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 | -0.08754 | 0.18483 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.18484 | 0.08754 | 0.00000 |
0.08918 | 0.08918 | -0.90526 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.91400 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.93 | -0.00 | 0.00 |
0.00 | 7.93 | 0.00 |
0.00 | 0.00 | 7.89 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.20 | -0.00 | 0.00 |
0.00 | 17.20 | 0.00 |
0.00 | 0.00 | 16.11 |
Polycrystalline dielectric constant
εpoly∞
7.92
|
Polycrystalline dielectric constant
εpoly
16.83
|
Refractive Index n2.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na9Cu2O7 (mp-779478) | 0.5949 | 0.084 | 3 |
Ca3SnS5 (mp-866863) | 0.5994 | 0.207 | 3 |
Na9Co2O7 (mp-542480) | 0.6052 | 0.088 | 3 |
Na3CoO3 (mp-775300) | 0.5974 | 0.183 | 3 |
Na9Fe2O7 (mp-19523) | 0.6590 | 0.019 | 3 |
Tb3CuSnSe7 (mp-18126) | 0.1798 | 0.019 | 4 |
Dy3CuSnS7 (mp-561499) | 0.0765 | 0.009 | 4 |
Ho3CuSnS7 (mp-554553) | 0.0596 | 0.019 | 4 |
Tb3CuSnS7 (mp-554781) | 0.1379 | 0.005 | 4 |
Dy3CuSnSe7 (mp-510539) | 0.1797 | 0.023 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cu_pv Sn_d S |
Final Energy/Atom-6.1170 eV |
Corrected Energy-156.0971 eV
-156.0971 eV = -146.8087 eV (uncorrected energy) - 9.2884 eV (MP Anion Correction)
|
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)