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-0.672 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 |
Band Gap1.431 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 38.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 278.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 201.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 230.1 |
C (mp-48) | <1 1 1> | <1 0 0> | 294.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 182.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 239.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 163.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 298.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 102.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 230.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 182.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 239.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 294.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 95.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 134.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 239.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 294.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 182.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 268.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 220.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 239.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 124.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 335.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 239.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 268.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 306.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 297.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 124.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 18 | 4 | 0 | 0 | 0 |
18 | 65 | 4 | 0 | 0 | 0 |
4 | 4 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.2 | -3.9 | -12.7 | 0 | 0 | 0.0 |
-3.9 | 17.2 | -12.7 | 0 | 0 | 0.0 |
-12.7 | -12.7 | 274.3 | 0 | 0 | -0.0 |
0 | 0 | 0 | 540.2 | 0.0 | 0 |
0 | 0 | 0 | 0.0 | 540.2 | 0 |
0.0 | 0.0 | -0.0 | 0 | 0 | 42.1 |
Shear Modulus GV13 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy19.19 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.21465 |
0.21465 | -0.21465 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.30356 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.71 | -0.00 | 0.00 |
-0.00 | 6.71 | 0.00 |
0.00 | 0.00 | 1.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.91 | -0.00 | 0.00 |
-0.00 | 6.91 | 0.00 |
0.00 | 0.00 | 1.46 |
Polycrystalline dielectric constant
εpoly∞
4.96
|
Polycrystalline dielectric constant
εpoly
5.10
|
Refractive Index n2.23 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo2WS6 (mp-1025922) | 0.1959 | 0.002 | 3 |
Mo2WS6 (mp-1025911) | 0.1959 | 0.002 | 3 |
Te4MoW (mp-1023941) | 0.1935 | 0.014 | 3 |
MoWSe4 (mp-1023928) | 0.1720 | 0.000 | 3 |
MoWS4 (mp-1023954) | 0.1664 | 0.002 | 3 |
Mo2W(SeS2)2 (mp-1025948) | 0.2567 | 0.043 | 4 |
Mo2W(SeS2)2 (mp-1025941) | 0.2573 | 0.043 | 4 |
MoW2(SeS2)2 (mp-1025824) | 0.2538 | 0.043 | 4 |
MoW2(SeS2)2 (mp-1025663) | 0.2521 | 0.043 | 4 |
MoW(SeS)2 (mp-1023955) | 0.2438 | 0.059 | 4 |
MoS2 (mp-1023924) | 0.1021 | 0.002 | 2 |
WS2 (mp-1023937) | 0.0760 | 0.002 | 2 |
WSe2 (mp-1023936) | 0.0222 | 0.001 | 2 |
Te2Mo (mp-1023935) | 0.0672 | 0.003 | 2 |
Te2W (mp-1023926) | 0.0891 | 0.029 | 2 |
Te2MoWSeS (mp-1030534) | 0.4020 | 0.105 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.4018 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.3970 | 0.083 | 5 |
Te2MoWSeS (mp-1028919) | 0.4035 | 0.119 | 5 |
Te4Mo3W(SeS)2 (mp-1027133) | 0.4005 | 0.116 | 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-6.6177 eV |
Corrected Energy-19.8532 eV
-19.8532 eV = -19.8532 eV (uncorrected energy)
|
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)