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-0.873 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 + MoS2 |
Band Gap0.592 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> | 37.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 297.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 158.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 223.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 344.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 232.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 251.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 260.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 372.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 325.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 316.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 204.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 148.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 325.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 297.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 297.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 93.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 363.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 223.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 316.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 176.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 176.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 325.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 251.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 65.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 214.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 214.1 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 232.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 121.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 297.9 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 260.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 297.9 |
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 |
---|---|---|---|
W2Se3S (mp-1028686) | 0.0486 | 0.011 | 3 |
WSeS (mp-1028663) | 0.0552 | 0.014 | 3 |
Mo2Se3S (mp-1026980) | 0.0411 | 0.011 | 3 |
MoSeS (mp-1026916) | 0.0411 | 0.014 | 3 |
W3(Se2S)2 (mp-1025588) | 0.0249 | 0.013 | 3 |
Mo3W(Se3S)2 (mp-1027109) | 0.0335 | 0.072 | 4 |
Mo2W(Se2S)2 (mp-1025841) | 0.0089 | 0.095 | 4 |
Mo2W(Se2S)2 (mp-1025748) | 0.0179 | 0.073 | 4 |
MoW2(Se2S)2 (mp-1025740) | 0.0233 | 0.096 | 4 |
MoW2(Se2S)2 (mp-1025589) | 0.0197 | 0.118 | 4 |
WS2 (mp-1028441) | 0.1500 | 0.001 | 2 |
WSe2 (mp-1025572) | 0.1617 | 0.000 | 2 |
WS2 (mp-1025571) | 0.1493 | 0.001 | 2 |
Te2Mo (mp-1023938) | 0.1612 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.1607 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.1913 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030404) | 0.1996 | 0.116 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.1939 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.1929 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.2007 | 0.111 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Se S |
Final Energy/Atom-6.8135 eV |
Corrected Energy-64.2159 eV
Uncorrected energy = -61.3219 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -64.2159 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)