Final Magnetic Moment0.986 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-1.817 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.589 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | 104.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 313.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 223.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 253.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 238.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 313.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 223.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 193.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 59.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 219.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 190.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 253.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 283.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 193.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 253.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 313.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 223.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 298.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 313.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 223.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 238.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 119.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 119.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 14.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 253.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 63.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 149.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 253.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 119.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 193.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 327.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 253.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 109.9 |
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 |
---|---|---|---|
MoWS4 (mp-1030119) | 0.4241 | 0.002 | 3 |
MoW3S8 (mp-1029246) | 0.4251 | 0.002 | 3 |
MoWS4 (mp-1027335) | 0.4276 | 0.002 | 3 |
MoW3S8 (mp-1027273) | 0.4280 | 0.002 | 3 |
Mo3WS8 (mp-1027645) | 0.4271 | 0.002 | 3 |
MoWSe3S (mp-1030535) | 0.4403 | 0.113 | 4 |
MoWSe3S (mp-1028857) | 0.4459 | 0.112 | 4 |
Mo3W(Se3S)2 (mp-1027781) | 0.4460 | 0.073 | 4 |
Mo3W(Se3S)2 (mp-1027729) | 0.4428 | 0.056 | 4 |
Mo3W(Se3S)2 (mp-1080150) | 0.4345 | 0.073 | 4 |
TaS2 (mp-1072202) | 0.1317 | 0.000 | 2 |
NbS2 (mp-1077440) | 0.1450 | 0.000 | 2 |
NbS2 (mp-10033) | 0.1713 | 0.000 | 2 |
NbS2 (mp-1062153) | 0.1189 | 0.004 | 2 |
TaS2 (mp-1062998) | 0.1121 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.5446 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030404) | 0.5509 | 0.116 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.5457 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.5474 | 0.083 | 5 |
Te2MoWSeS (mp-1028471) | 0.5512 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Br |
Final Energy/Atom-4.5533 eV |
Corrected Energy-29.4558 eV
Uncorrected energy = -27.3198 eV
Composition-based energy adjustment (-0.534 eV/atom x 4.0 atoms) = -2.1360 eV
Corrected energy = -29.4558 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)