Final Magnetic Moment0.000 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-0.673 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 |
Band Gap1.418 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | -0.012 | 51.4 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | -0.012 | 89.0 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | -0.009 | 52.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | -0.004 | 257.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | -0.002 | 257.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | -0.001 | 154.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.000 | 9.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.000 | 67.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.001 | 182.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.002 | 67.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 38.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.004 | 182.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.004 | 230.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.006 | 102.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.006 | 257.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.008 | 115.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.009 | 124.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.009 | 115.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.009 | 67.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.012 | 28.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.016 | 257.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.018 | 297.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.018 | 115.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.026 | 257.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.027 | 154.2 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.028 | 257.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.029 | 154.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.032 | 95.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.035 | 124.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.037 | 182.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.041 | 115.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.046 | 156.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.049 | 182.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.050 | 306.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.051 | 257.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.052 | 154.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.052 | 210.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.052 | 230.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.056 | 306.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.057 | 230.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.062 | 182.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.066 | 153.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.070 | 230.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.073 | 67.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.089 | 67.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.092 | 239.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.094 | 182.1 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.098 | 124.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.099 | 115.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.099 | 95.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
140 | 32 | -0 | 0 | 0 | 0 |
32 | 140 | -0 | 0 | 0 | 0 |
-0 | -0 | -3 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -1.8 | -0.9 | 0.0 | -0.0 | -0.0 |
-1.8 | 7.6 | -0.9 | -0.0 | -0.0 | -0.0 |
-0.9 | -0.9 | -390.6 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 2045.8 | -0.0 | -0.0 |
-0.0 | -0.0 | -0.0 | -0.0 | 2045.8 | 0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 18.6 |
Shear Modulus GV27 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR-3 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy78.16 |
Poisson's Ratio0.18 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
14.11 | -0.00 | 0.00 |
-0.00 | 14.11 | 0.00 |
0.00 | 0.00 | 3.77 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.71 | -0.00 | 0.00 |
-0.00 | 15.71 | 0.00 |
0.00 | 0.00 | 3.78 |
Polycrystalline dielectric constant
εpoly∞
10.66
|
Polycrystalline dielectric constant
εpoly
11.73
|
Refractive Index n3.27 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoSeS (mp-1018806) | 0.2647 | 0.014 | 3 |
TeMoSe (mp-1030393) | 0.2780 | 0.028 | 3 |
WSeS (mp-1028663) | 0.2777 | 0.014 | 3 |
TeWSe (mp-1028589) | 0.2754 | 0.043 | 3 |
MoSeS (mp-1026916) | 0.2841 | 0.014 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.2767 | 0.076 | 4 |
Te4MoW3Se4 (mp-1029264) | 0.2793 | 0.085 | 4 |
Te2MoWSe2 (mp-1029259) | 0.2731 | 0.078 | 4 |
Te4Mo3WSe4 (mp-1029161) | 0.2764 | 0.091 | 4 |
Te4MoW3Se4 (mp-1028607) | 0.2792 | 0.105 | 4 |
MoSe2 (mp-7581) | 0.1082 | 0.000 | 2 |
MoS2 (mp-1018809) | 0.1158 | 0.001 | 2 |
WSe2 (mp-1821) | 0.0660 | 0.000 | 2 |
MoS2 (mp-2815) | 0.1111 | 0.000 | 2 |
WS2 (mp-224) | 0.0833 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.3682 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.3720 | 0.098 | 5 |
Te4MoW3(SeS)2 (mp-1029233) | 0.3738 | 0.092 | 5 |
Te2MoWSeS (mp-1029213) | 0.3676 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.3726 | 0.111 | 5 |
Explore more synthesis descriptions for materials of composition MoSe2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Se |
Final Energy/Atom-6.6187 eV |
Corrected Energy-41.6002 eV
Uncorrected energy = -39.7122 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -41.6002 eV
|
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)