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-2.207 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density6.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2S + Sm2S3 |
Band Gap1.650 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 101.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 217.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 203.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 249.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 289.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 144.6 |
Al (mp-134) | <1 1 0> | <1 0 1> | 203.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 203.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 203.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 287.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 101.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 124.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 101.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 124.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 287.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 289.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 217.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 287.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 287.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 71.8 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 101.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 71.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 101.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 215.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 143.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 101.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 124.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 144.6 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 217.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 287.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 124.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 287.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 144.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 217.0 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 144.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 287.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 217.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 124.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 71.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 287.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 215.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 287.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 287.0 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 203.8 |
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 | 0.30036 | 0.14677 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.14677 | 0.30036 | 0.00000 |
-0.06966 | 0.06966 | 0.00000 | 0.00000 | 0.00000 | 0.40561 |
Piezoelectric Modulus ‖eij‖max0.41740 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.78 | -0.00 | 0.00 |
0.00 | 8.78 | 0.00 |
0.00 | 0.00 | 8.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
25.90 | -0.00 | -0.00 |
0.00 | 25.90 | 0.00 |
-0.00 | 0.00 | 25.16 |
Polycrystalline dielectric constant
εpoly∞
8.74
|
Polycrystalline dielectric constant
εpoly
25.66
|
Refractive Index n2.96 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pr5AgS8 (mp-34486) | 0.0693 | 0.022 | 3 |
Nd5AgS8 (mp-37449) | 0.0432 | 0.021 | 3 |
La5AgS8 (mp-37478) | 0.0689 | 0.024 | 3 |
Gd5AgS8 (mp-676156) | 0.0613 | 0.394 | 3 |
Tb5AgS8 (mp-33449) | 0.0528 | 0.030 | 3 |
Pr4Ge3 (mp-570606) | 0.3852 | 0.000 | 2 |
Hf3N4 (mp-11660) | 0.3847 | 0.069 | 2 |
Pr4As3 (mp-2365) | 0.3843 | 0.020 | 2 |
Eu4As3 (mp-20995) | 0.3899 | 0.000 | 2 |
Ba3P2 (mp-32606) | 0.3842 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Ag S |
Final Energy/Atom-6.0792 eV |
Corrected Energy-90.4170 eV
-90.4170 eV = -85.1093 eV (uncorrected energy) - 5.3077 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)