Final Magnetic Moment2.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.136 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. |
Density6.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Te + Cr5Te8 + Ag |
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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 102.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 248.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 336.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 234.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 234.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 146.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 248.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 219.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 234.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 307.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 190.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 307.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 292.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 234.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 117.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 58.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 277.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 219.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 219.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 365.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 131.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 234.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 190.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 234.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 234.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 190.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 292.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 292.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 219.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCoS2 (mp-757100) | 0.1674 | 0.049 | 3 |
CrCuS2 (mp-5862) | 0.2231 | 0.000 | 3 |
FeCuS2 (mp-1096975) | 0.1656 | 0.128 | 3 |
CrCuS2 (mp-554579) | 0.2199 | 0.000 | 3 |
YAgS2 (mp-1096795) | 0.2325 | 0.015 | 3 |
P3Ru (mp-28400) | 0.6190 | 0.000 | 2 |
MnP4 (mp-569522) | 0.7389 | 0.000 | 2 |
NaZr2SN2Cl (mp-679669) | 0.6997 | 0.077 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ag Te |
Final Energy/Atom-4.8294 eV |
Corrected Energy-19.3178 eV
-19.3178 eV = -19.3178 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)