Final Magnetic Moment0.001 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-0.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density6.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2W |
Band Gap1.273 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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> | 98.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 175.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 339.6 |
C (mp-48) | <1 1 1> | <0 0 1> | 339.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 295.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 120.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 208.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 208.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 208.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 350.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 115.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 273.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 32.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 350.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 230.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 328.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 186.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 361.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 208.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 208.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 175.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 21.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 284.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 109.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 153.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 273.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 219.1 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 328.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 120.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 11.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 54.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 87.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 87.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 142.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 208.1 |
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 |
---|---|---|---|
Te8Mo3W (mp-1030155) | 0.0313 | 0.006 | 3 |
Te6MoW2 (mp-1026351) | 0.0060 | 0.017 | 3 |
Te6MoW2 (mp-1025678) | 0.0046 | 0.017 | 3 |
Te6Mo2W (mp-1025649) | 0.0022 | 0.009 | 3 |
Te6Mo2W (mp-1025629) | 0.0044 | 0.009 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.1558 | 0.076 | 4 |
MoW3(SeS3)2 (mp-1029037) | 0.1513 | 0.034 | 4 |
MoWSeS3 (mp-1027292) | 0.1616 | 0.034 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.1598 | 0.059 | 4 |
MoW(SeS)2 (mp-1080170) | 0.1527 | 0.060 | 4 |
Te2Mo (mp-1030319) | 0.0408 | 0.000 | 2 |
Te2W (mp-1028586) | 0.0315 | 0.025 | 2 |
Te2Mo (mp-1025576) | 0.0352 | 0.000 | 2 |
Te2W (mp-1023942) | 0.0525 | 0.026 | 2 |
Te2Mo (mp-1023938) | 0.0694 | 0.001 | 2 |
TeMoWSe2S (mp-1030578) | 0.3046 | 0.104 | 5 |
Te2Mo3W(Se2S)2 (mp-1030575) | 0.3038 | 0.087 | 5 |
TeMoWSe2S (mp-1030515) | 0.3046 | 0.104 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.3071 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.3036 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te W_pv |
Final Energy/Atom-6.4951 eV |
Corrected Energy-60.9882 eV
Uncorrected energy = -58.4562 eV
Composition-based energy adjustment (-0.422 eV/atom x 6.0 atoms) = -2.5320 eV
Corrected energy = -60.9882 eV
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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)