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-0.977 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 + MoS2 |
Band Gap0.839 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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | 36.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 275.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 183.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 293.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 275.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 330.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 330.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 256.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 256.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 348.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 348.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 220.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 128.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 91.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 128.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 55.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 275.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 127.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 348.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 317.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 91.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 275.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 128.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 128.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 91.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 348.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 55.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 256.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 128.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 256.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 238.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 238.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 293.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 275.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 238.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 317.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 293.5 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 256.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 127.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 183.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.7 |
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 |
---|---|---|---|
TeMoSe (mp-1030393) | 0.2455 | 0.028 | 3 |
W2SeS3 (mp-1028558) | 0.2020 | 0.010 | 3 |
W2SeS3 (mp-1028487) | 0.2391 | 0.011 | 3 |
Te2Mo3Se4 (mp-1025876) | 0.2443 | 0.025 | 3 |
W3(SeS2)2 (mp-1025577) | 0.2430 | 0.013 | 3 |
MoW3(SeS)4 (mp-1028947) | 0.2115 | 0.075 | 4 |
Mo2W(SeS2)2 (mp-1026023) | 0.2235 | 0.042 | 4 |
Te2Mo3WSe6 (mp-1028505) | 0.2310 | 0.104 | 4 |
Mo3W(SeS)4 (mp-1027894) | 0.2073 | 0.075 | 4 |
Mo3W(SeS3)2 (mp-1027795) | 0.2306 | 0.033 | 4 |
MoSe2 (mp-1025799) | 0.1963 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.1970 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.2119 | 0.000 | 2 |
MoSe2 (mp-1023940) | 0.1987 | 0.000 | 2 |
WSe2 (mp-1023933) | 0.2105 | 0.001 | 2 |
Te4MoW3(SeS)2 (mp-1030574) | 0.2760 | 0.111 | 5 |
Te2MoWSeS (mp-1030534) | 0.2726 | 0.105 | 5 |
Te2MoWSeS (mp-1029940) | 0.2658 | 0.104 | 5 |
Te4Mo3W(SeS)2 (mp-1027133) | 0.2765 | 0.116 | 5 |
Te4Mo3W(SeS)2 (mp-1030533) | 0.2519 | 0.082 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Se S |
Final Energy/Atom-6.9152 eV |
Corrected Energy-43.4414 eV
Uncorrected energy = -41.4914 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 2.0 atoms) = -0.9440 eV
Corrected energy = -43.4414 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)