Final Magnetic Moment0.668 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-1.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density1.80 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 199.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 185.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 341.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 117.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 165.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 203.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 360.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 243.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 302.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 68.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 97.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 253.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 172.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 341.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 185.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 253.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 195.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 302.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 48.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 214.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 312.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 312.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 302.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 126.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 24 | -3 | 0 | 0 | 0 |
24 | 65 | -3 | 0 | 0 | 0 |
-3 | -3 | -1 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.6 | -7.7 | -31.2 | 0 | 0 | 0 |
-7.7 | 16.6 | -31.2 | 0 | 0 | 0 |
-31.2 | -31.2 | -871.1 | 0 | 0 | 0 |
0 | 0 | 0 | 405.1 | 0 | 0 |
0 | 0 | 0 | 0 | 405.1 | 0 |
0 | 0 | 0 | 0 | 0 | 48.5 |
Shear Modulus GV13 GPa |
Bulk Modulus KV18 GPa |
Shear Modulus GR-30 GPa |
Bulk Modulus KR-1 GPa |
Shear Modulus GVRH-9 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy-26.04 |
Poisson's Ratio1.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo(WS3)2 (mp-1026034) | 0.3015 | 0.002 | 3 |
Mo2WS6 (mp-1025922) | 0.3039 | 0.002 | 3 |
Mo2WS6 (mp-1025911) | 0.3047 | 0.002 | 3 |
Mo(WS3)2 (mp-1025689) | 0.3085 | 0.002 | 3 |
MoWS4 (mp-1023954) | 0.2784 | 0.002 | 3 |
Mo2W(SeS2)2 (mp-1025948) | 0.3684 | 0.043 | 4 |
Mo2W(SeS2)2 (mp-1025896) | 0.3700 | 0.066 | 4 |
MoW2(SeS2)2 (mp-1025663) | 0.3650 | 0.043 | 4 |
MoW(SeS)2 (mp-1023955) | 0.3480 | 0.059 | 4 |
MoW(SeS)2 (mp-1023930) | 0.3555 | 0.093 | 4 |
NbS2 (mp-555293) | 0.0983 | 0.008 | 2 |
TaS2 (mp-1411) | 0.1343 | 0.004 | 2 |
MoS2 (mp-1023924) | 0.1471 | 0.002 | 2 |
WS2 (mp-1023937) | 0.1691 | 0.002 | 2 |
NbS2 (mp-2648) | 0.1357 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.5098 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.5118 | 0.083 | 5 |
TeMoWSe2S (mp-1027138) | 0.5118 | 0.120 | 5 |
Te2Mo3W(Se2S)2 (mp-1027137) | 0.5103 | 0.103 | 5 |
Te2Mo3W(Se2S)2 (mp-1030827) | 0.5106 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv S |
Final Energy/Atom-7.1307 eV |
Corrected Energy-22.7191 eV
-22.7191 eV = -21.3922 eV (uncorrected energy) - 1.3269 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)