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 / Atom-0.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density7.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaSe2 |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 73.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 177.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 73.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 261.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 282.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 135.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 219.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 209.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 282.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 198.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 292.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 251.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 188.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 209.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 198.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 209.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 285.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 285.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 209.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 324.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 271.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 271.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 52.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 125.5 |
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-1030331) | 0.3822 | 0.006 | 3 |
Te8Mo3W (mp-1030155) | 0.3812 | 0.006 | 3 |
Te8MoW3 (mp-1030108) | 0.3831 | 0.019 | 3 |
Te4MoW (mp-1030106) | 0.3803 | 0.013 | 3 |
Te4MoW (mp-1029256) | 0.3819 | 0.013 | 3 |
MoWSe3S (mp-1030535) | 0.3889 | 0.113 | 4 |
MoWSe3S (mp-1030513) | 0.3939 | 0.096 | 4 |
Mo3W(Se3S)2 (mp-1027729) | 0.3923 | 0.056 | 4 |
Mo3W(Se3S)2 (mp-1080150) | 0.3839 | 0.073 | 4 |
MoW(SeS)2 (mp-1080170) | 0.3864 | 0.060 | 4 |
TaSe2 (mp-1071314) | 0.0084 | 0.004 | 2 |
NbSe2 (mp-7597) | 0.0637 | 0.001 | 2 |
NbSe2 (mp-2207) | 0.0190 | 0.002 | 2 |
TaSe2 (mp-1001742) | 0.0460 | 0.000 | 2 |
NbSe2 (mp-1072113) | 0.0481 | 0.003 | 2 |
Te2Mo3W(Se2S)2 (mp-1030575) | 0.4923 | 0.087 | 5 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.4858 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.4874 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.4873 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.4920 | 0.111 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Se |
Final Energy/Atom-7.0921 eV |
Corrected Energy-88.8809 eV
Uncorrected energy = -85.1049 eV
Composition-based energy adjustment (-0.472 eV/atom x 8.0 atoms) = -3.7760 eV
Corrected energy = -88.8809 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)