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-1.790 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density5.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnS2 + Cu2SnS3 + Ho2S3 |
Band Gap1.595 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 121.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 303.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 303.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 303.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 203.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 121.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 303.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 303.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 242.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 245.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 242.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 203.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 203.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 182.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 303.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 303.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 303.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 203.5 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 210.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 245.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 105.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 242.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 303.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 163.3 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 105.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 182.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 182.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 303.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 303.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 245.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 163.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 245.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 163.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 245.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 105.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 303.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 242.7 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 203.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 303.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 303.4 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 1> | 266.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 163.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 163.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 266.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 303.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 182.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 182.0 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.09113 | -0.15631 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.15632 | -0.09113 | 0.00000 |
-0.05474 | -0.05474 | 0.79190 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.79567 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
4.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.94 | -0.00 | 0.00 |
0.00 | 7.94 | 0.00 |
0.00 | 0.00 | 7.96 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.42 | -0.00 | 0.00 |
0.00 | 17.42 | -0.00 |
0.00 | -0.00 | 16.16 |
Polycrystalline dielectric constant
εpoly∞
7.95
|
Polycrystalline dielectric constant
εpoly
17.00
|
Refractive Index n2.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na9Cu2O7 (mp-779478) | 0.6041 | 0.084 | 3 |
Ca3SnS5 (mp-866863) | 0.5995 | 0.207 | 3 |
Na9Co2O7 (mp-542480) | 0.6182 | 0.088 | 3 |
Na3CoO3 (mp-775300) | 0.5923 | 0.183 | 3 |
Ag3AsS3 (mp-561620) | 0.6432 | 0.000 | 3 |
Y3CuSnS7 (mp-17747) | 0.0596 | 0.013 | 4 |
Tb3CuSnSe7 (mp-18126) | 0.2081 | 0.019 | 4 |
Dy3CuSnS7 (mp-561499) | 0.1023 | 0.009 | 4 |
Tb3CuSnS7 (mp-554781) | 0.1806 | 0.005 | 4 |
Dy3CuSnSe7 (mp-510539) | 0.1894 | 0.023 | 4 |
Si (mp-676011) | 0.7432 | 0.447 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Cu_pv Sn_d S |
Final Energy/Atom-5.6369 eV |
Corrected Energy-144.5751 eV
-144.5751 eV = -135.2866 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)