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-0.508 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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 ToTaAgS3 + Ag2S |
Band Gap0.320 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 303.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 289.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 287.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 203.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 303.0 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 60.7 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 -1> | 303.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 289.9 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 303.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 289.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 202.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 83.0 |
GaAs (mp-2534) | <1 0 0> | <1 -1 -1> | 303.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 166.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 249.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 151.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 287.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 249.0 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 1> | 245.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 192.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 173.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 289.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 252.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 154.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 182.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 -1> | 60.7 |
TePb (mp-19717) | <1 1 0> | <1 -1 0> | 256.3 |
InAs (mp-20305) | <1 0 0> | <1 -1 -1> | 303.4 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 163.4 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 -1> | 303.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 289.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 -1> | 303.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 289.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 249.0 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 289.9 |
BN (mp-984) | <1 0 0> | <0 1 1> | 249.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.0 |
BN (mp-984) | <1 1 1> | <1 -1 -1> | 242.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 231.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 253.7 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 163.4 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 246.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 289.9 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 303.4 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 289.9 |
Te2W (mp-22693) | <0 1 0> | <1 -1 1> | 163.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 303.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 257.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 303.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbAg7S6 (mp-676348) | 0.2578 | 0.056 | 3 |
NbAg7S6 (mp-3926) | 0.5395 | 0.032 | 3 |
TaAg7S6 (mp-620369) | 0.5233 | 0.007 | 3 |
Li7NbS6 (mp-768982) | 0.5189 | 0.069 | 3 |
Ag8GeS6 (mp-9770) | 0.5347 | 0.000 | 3 |
KLi4AlO4 (mp-557268) | 0.5620 | 0.000 | 4 |
Rb3NaPbO4 (mp-554584) | 0.6526 | 0.000 | 4 |
K8Li9Cr4O16 (mp-850924) | 0.6779 | 0.059 | 4 |
K8Li9(FeO4)4 (mp-762898) | 0.6686 | 0.024 | 4 |
Li5Fe(SiO4)2 (mp-762827) | 0.6427 | 0.227 | 4 |
Te16Rh11 (mp-684869) | 0.7048 | 0.233 | 2 |
Bi2O3 (mp-23262) | 0.7142 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.6602 | 0.000 | 2 |
Sn16P15 (mp-673683) | 0.7067 | 0.309 | 2 |
In4Se3 (mp-19932) | 0.6800 | 0.027 | 2 |
Na2LiVPO6 (mp-763825) | 0.7089 | 0.094 | 5 |
Sr2AlGaW2O7 (mvc-16391) | 0.6678 | 0.510 | 5 |
Sr2AlGaNi2O7 (mvc-377) | 0.7345 | 0.158 | 5 |
Sr2AlGaCo2O7 (mvc-3397) | 0.7175 | 0.319 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.7351 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ag S |
Final Energy/Atom-4.2600 eV |
Corrected Energy-63.6203 eV
-63.6203 eV = -59.6395 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)
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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)