Final Magnetic Moment0.328 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.453 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbS2 |
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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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> | 371.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 215.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 215.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 352.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 371.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 136.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 332.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 273.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 371.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 136.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 313.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 293.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 136.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 97.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 293.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 136.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 97.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 371.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 195.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 352.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 97.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 97.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 215.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 313.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 313.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 254.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 273.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 136.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 39.1 |
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 |
---|---|---|---|
Mo(WS3)2 (mp-1026034) | 0.2072 | 0.002 | 3 |
Mo2WS6 (mp-1025922) | 0.2122 | 0.002 | 3 |
Mo2WS6 (mp-1025911) | 0.2132 | 0.002 | 3 |
Mo3WS8 (mp-1027645) | 0.2116 | 0.002 | 3 |
MoWS4 (mp-1023954) | 0.1998 | 0.002 | 3 |
Mo3W(Se3S)2 (mp-1027404) | 0.2584 | 0.073 | 4 |
Mo2W(Se2S)2 (mp-1025946) | 0.2538 | 0.096 | 4 |
Mo2W(Se2S)2 (mp-1025879) | 0.2571 | 0.073 | 4 |
MoW(SeS)2 (mp-1023955) | 0.2503 | 0.059 | 4 |
MoW(SeS)2 (mp-1023930) | 0.2547 | 0.093 | 4 |
WS2 (mp-1023925) | 0.2462 | 0.001 | 2 |
TaS2 (mp-1411) | 0.2068 | 0.004 | 2 |
NbS2 (mp-1874) | 0.2295 | 0.008 | 2 |
NbS2 (mp-2648) | 0.2067 | 0.007 | 2 |
NbSe2 (mp-568347) | 0.1642 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.3935 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.3922 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1030252) | 0.3930 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.3981 | 0.083 | 5 |
Te2MoWSeS (mp-1029121) | 0.3987 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv S |
Final Energy/Atom-7.1354 eV |
Corrected Energy-90.9329 eV
-90.9329 eV = -85.6253 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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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)