Final Magnetic Moment0.019 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-1.468 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaS2 |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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> | <0 0 1> | 128.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 203.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 247.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 229.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 281.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 69.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 229.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 244.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 325.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 305.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 187.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 122.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 168.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 331.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 98.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 125.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 305.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 281.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 167.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 209.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 258.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 167.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 203.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 152.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 98.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 281.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 49.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 187.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 229.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 117.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 203.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 49.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 158.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 211.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
143 | 30 | -4 | -0 | 0 | 0 |
30 | 143 | -4 | 0 | 0 | 0 |
-4 | -4 | -3 | 0 | 0 | 0 |
-0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | -0 |
0 | 0 | 0 | 0 | -0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.7 | -7.3 | 6.5 | 0 | 0 |
-1.7 | 7.2 | -7.3 | -6.5 | 0 | 0 |
-7.3 | -7.3 | -337.4 | 0 | 0 | 0 |
6.5 | -6.5 | 0 | 1572.4 | 0 | 0 |
0 | 0 | 0 | 0 | 1572.4 | 13 |
0 | 0 | 0 | 0 | 13 | 17.8 |
Shear Modulus GV29 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR-3 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy60.56 |
Poisson's Ratio0.15 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbIrS4 (mp-33670) | 0.3309 | 0.103 | 3 |
ZrTiTe4 (mp-8677) | 0.2865 | 0.012 | 3 |
TiNbS4 (mp-34289) | 0.2529 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.3014 | 0.022 | 3 |
Li2UI6 (mp-570813) | 0.3448 | 0.000 | 3 |
CaNiWO6 (mvc-14986) | 0.7114 | 0.303 | 4 |
LiV2OF5 (mp-765048) | 0.7264 | 0.176 | 4 |
SrLa6OsI12 (mp-567419) | 0.6579 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5719 | 0.000 | 4 |
Te6MoW3S2 (mp-1028767) | 0.7378 | 0.108 | 4 |
VS2 (mp-9561) | 0.0436 | 0.001 | 2 |
VSe2 (mp-694) | 0.1278 | 0.000 | 2 |
TaS2 (mp-555037) | 0.0724 | 0.025 | 2 |
VS2 (mp-1013526) | 0.0789 | 0.003 | 2 |
NbS2 (mp-1802) | 0.1359 | 0.039 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv S |
Final Energy/Atom-7.7362 eV |
Corrected Energy-24.5355 eV
-24.5355 eV = -23.2086 eV (uncorrected energy) - 1.3269 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)