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-0.671 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density6.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 |
Band Gap1.304 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 38.4 |
C (mp-48) | <1 0 0> | <1 0 1> | 242.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 201.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 230.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 339.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 182.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 239.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 239.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 163.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 335.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 164.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 230.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 182.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 268.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 239.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 142.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 134.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 164.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 164.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 237.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 182.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 237.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 242.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 220.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 239.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 124.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 335.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 239.9 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 268.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 307.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 190.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 297.5 |
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) | 0.3441 | 0.006 | 3 |
Te8Mo3W (mp-1030155) | 0.3441 | 0.006 | 3 |
Te8MoW3 (mp-1030108) | 0.3443 | 0.019 | 3 |
Te4MoW (mp-1030106) | 0.3443 | 0.013 | 3 |
Te4MoW (mp-1028594) | 0.3417 | 0.013 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.3614 | 0.076 | 4 |
MoW3(SeS)4 (mp-1028855) | 0.3639 | 0.093 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.3614 | 0.059 | 4 |
MoW(SeS)2 (mp-1026911) | 0.3645 | 0.076 | 4 |
MoW(SeS)2 (mp-1080170) | 0.3567 | 0.060 | 4 |
MoSe2 (mp-7581) | 0.0879 | 0.000 | 2 |
Te2W (mp-1019322) | 0.1162 | 0.024 | 2 |
WS2 (mp-9813) | 0.0898 | 0.000 | 2 |
MoS2 (mp-1434) | 0.1012 | 0.000 | 2 |
Te2Mo (mp-602) | 0.0521 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.4536 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.4561 | 0.098 | 5 |
Te4MoW3(SeS)2 (mp-1029233) | 0.4597 | 0.092 | 5 |
Te2MoWSeS (mp-1029213) | 0.4535 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.4585 | 0.111 | 5 |
Explore more synthesis descriptions for materials of composition MoSe2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Se |
Final Energy/Atom-6.6164 eV |
Corrected Energy-41.5863 eV
Uncorrected energy = -39.6983 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -41.5863 eV
|
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)