Final Magnetic Moment0.004 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 / Atom0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density7.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Te + Te |
Band Gap0.000 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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 1 1> | 261.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 188.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 160.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 196.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 302.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 65.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 188.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 267.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 320.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 65.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 327.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 264.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 53.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 261.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 340.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 264.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 188.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 151.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 65.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 302.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 213.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 196.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 196.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 264.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 261.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 65.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 264.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 267.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 340.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 261.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 188.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 196.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 226.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 196.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 340.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 213.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 261.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 302.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 65.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y4SiS3 (mp-677445) | 0.0269 | 0.000 | 3 |
AgBiSe2 (mp-33618) | 0.0304 | 0.054 | 3 |
LiSmSe2 (mp-35388) | 0.0338 | 0.000 | 3 |
LiBiS2 (mp-33526) | 0.0306 | 0.012 | 3 |
ZrUN2 (mp-35739) | 0.0318 | 0.000 | 3 |
LiNi5O5F (mp-765891) | 0.0807 | 0.060 | 4 |
LiNi3O3F (mp-765309) | 0.0867 | 0.070 | 4 |
Mg30NiCO32 (mp-1098940) | 0.1246 | 0.215 | 4 |
Mg30FeCO32 (mp-1037344) | 0.1252 | 0.181 | 4 |
Mg30FeBO32 (mp-1037420) | 0.1250 | 0.164 | 4 |
HgO (mp-545619) | 0.0315 | 0.148 | 2 |
KC (mp-1057017) | 0.0222 | 2.337 | 2 |
CdS (mp-370) | 0.0283 | 0.133 | 2 |
CrN (mp-2132) | 0.0304 | 0.048 | 2 |
CoO (mp-715461) | 0.0306 | 0.037 | 2 |
Se (mp-7755) | 0.1630 | 0.181 | 1 |
K (mp-998881) | 0.1670 | 0.120 | 1 |
Te (mp-10654) | 0.0574 | 0.047 | 1 |
S (mp-10869) | 0.1718 | 0.626 | 1 |
P (mp-53) | 0.1740 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Te |
Final Energy/Atom-3.0649 eV |
Corrected Energy-12.2597 eV
-12.2597 eV = -12.2597 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)