Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.175 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Se + Y2Se3 |
Band Gap0.438 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 295.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 206.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 295.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 262.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 95.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 164.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 262.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 207.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 285.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 207.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 95.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 138.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 295.3 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 207.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 95.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 69.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 229.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 328.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 230.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 230.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 262.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 262.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 69.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 229.7 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 285.5 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 207.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 285.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 164.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 262.5 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 285.5 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 207.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 360.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 95.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 131.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 138.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 164.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 65.6 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 69.3 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.41 | 0.02 | 0.66 |
0.02 | 9.91 | -0.01 |
0.66 | -0.01 | 9.03 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.38 | 0.09 | 5.25 |
0.09 | 27.29 | -0.20 |
5.25 | -0.20 | 20.20 |
Polycrystalline dielectric constant
εpoly∞
9.45
|
Polycrystalline dielectric constant
εpoly
23.63
|
Refractive Index n3.07 |
Potentially ferroelectric?True |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2ZrCuO4 (mp-754213) | 0.1751 | 0.074 | 4 |
Li2FeNiO4 (mp-765813) | 0.2030 | 0.024 | 4 |
Li3MnCr4O8 (mp-769831) | 0.1730 | 0.092 | 4 |
Li2TiMnO4 (mp-773340) | 0.1874 | 0.072 | 4 |
Li2MnFeO4 (mp-775105) | 0.1894 | 0.013 | 4 |
Te2Au (mp-1662) | 0.6233 | 0.012 | 2 |
Te2Au (mp-567525) | 0.6109 | 0.013 | 2 |
NaTe3 (mp-28478) | 0.5406 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4396 | 0.008 | 2 |
BaO (mp-776658) | 0.6423 | 0.020 | 2 |
NaLaS2 (mp-675230) | 0.0482 | 0.000 | 3 |
NaPrS2 (mp-675199) | 0.0396 | 0.000 | 3 |
HoAgSe2 (mp-675376) | 0.0756 | 0.039 | 3 |
NaCeS2 (mp-36536) | 0.0635 | 0.000 | 3 |
ErAgSe2 (mp-33882) | 0.0939 | 0.039 | 3 |
Te (mp-105) | 0.6536 | 0.042 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ag Se |
Final Energy/Atom-5.2449 eV |
Corrected Energy-41.9595 eV
-41.9595 eV = -41.9595 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)