Final Magnetic Moment0.560 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-2.624 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.283 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. |
Density5.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbO2 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 274.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 147.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 161.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 226.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 342.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 147.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 147.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 129.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 202.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 264.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 319.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 311.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 342.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 258.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 291.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 225.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 164.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 342.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 156.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 155.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 288.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 163.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 101.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 194.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 271.8 |
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) | 0.6451 | 0.002 | 3 |
MoW3S8 (mp-1029246) | 0.6458 | 0.002 | 3 |
Mo2Se3S (mp-1026980) | 0.6469 | 0.011 | 3 |
Mo3(Se2S)2 (mp-1025819) | 0.6422 | 0.012 | 3 |
Mo3WS8 (mp-1027645) | 0.6464 | 0.002 | 3 |
MoWSe3S (mp-1030535) | 0.6490 | 0.113 | 4 |
MoWSe3S (mp-1028857) | 0.6481 | 0.112 | 4 |
Mo3W(Se3S)2 (mp-1027109) | 0.6482 | 0.072 | 4 |
Mo2W(Se2S)2 (mp-1025841) | 0.6466 | 0.095 | 4 |
Mo3W(Se3S)2 (mp-1080150) | 0.6458 | 0.073 | 4 |
CeSe2 (mp-1080263) | 0.4051 | 0.258 | 2 |
CeSe2 (mp-1080279) | 0.4355 | 0.263 | 2 |
CeSe2 (mp-1080309) | 0.3643 | 0.257 | 2 |
CeSe2 (mp-1080325) | 0.3587 | 0.255 | 2 |
MoO2 (mp-1094123) | 0.4188 | 0.353 | 2 |
Te4Mo3W(SeS)2 (mp-1027305) | 0.7059 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1027080) | 0.7081 | 0.116 | 5 |
Te2MoWSeS (mp-1026912) | 0.7087 | 0.119 | 5 |
Te2MoWSeS (mp-1027511) | 0.7074 | 0.139 | 5 |
Te2MoWSeS (mp-1080155) | 0.7050 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv O |
Final Energy/Atom-8.8220 eV |
Corrected Energy-55.7412 eV
-55.7412 eV = -52.9320 eV (uncorrected energy) - 2.8092 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)