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. |
Density5.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 |
Band Gap1.481 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.000 | 67.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.000 | 9.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.000 | 9.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.002 | 182.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.002 | 182.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.003 | 230.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.003 | 67.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.004 | 38.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.006 | 124.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.010 | 28.8 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.010 | 147.0 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.010 | 254.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.011 | 115.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.011 | 115.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.011 | 67.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.015 | 297.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.015 | 147.0 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.015 | 115.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.017 | 222.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.020 | 147.0 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.028 | 268.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.028 | 220.5 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.029 | 153.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.031 | 124.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.032 | 182.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.032 | 220.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.032 | 95.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.034 | 220.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.043 | 182.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.047 | 115.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.047 | 306.9 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.049 | 211.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.050 | 230.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.051 | 230.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.053 | 306.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.056 | 182.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.056 | 296.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.062 | 153.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.065 | 230.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.080 | 67.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.085 | 220.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.089 | 124.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.092 | 115.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.093 | 182.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.094 | 95.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.095 | 115.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.097 | 67.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.100 | 153.4 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.100 | 239.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.100 | 67.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
146 | 34 | 1 | 0 | 0 | 0 |
34 | 146 | 1 | -0 | 0 | 0 |
1 | 1 | 3 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -1.7 | -3.3 | -1.4 | 0.0 | -0.0 |
-1.7 | 7.3 | -3.3 | 1.4 | 0.0 | -0.0 |
-3.3 | -3.3 | 401.7 | -0.0 | -0.0 | 0.0 |
-1.4 | 1.4 | -0.0 | 918.9 | -0.0 | 0.0 |
0.0 | 0.0 | -0.0 | -0.0 | 918.9 | -2.8 |
-0.0 | -0.0 | 0.0 | 0.0 | -2.8 | 17.9 |
Shear Modulus GV29 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy80.05 |
Poisson's Ratio0.21 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00468 | 0.52996 |
0.52996 | -0.52996 | 0.00000 | 0.00468 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00916 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.74948 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
14.80 | -0.00 | -0.00 |
-0.00 | 14.80 | 0.00 |
-0.00 | 0.00 | 4.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.28 | -0.00 | -0.00 |
-0.00 | 15.28 | 0.00 |
-0.00 | 0.00 | 4.47 |
Polycrystalline dielectric constant
εpoly∞
11.35
|
Polycrystalline dielectric constant
εpoly
11.68
|
Refractive Index n3.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Te8Mo3W (mp-1030331) | 0.3106 | 0.006 | 3 |
Te8MoW3 (mp-1030108) | 0.3108 | 0.019 | 3 |
Te4MoW (mp-1029256) | 0.3110 | 0.013 | 3 |
Te4MoW (mp-1028594) | 0.3076 | 0.013 | 3 |
MoWSe4 (mp-1028514) | 0.3094 | 0.125 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.3144 | 0.076 | 4 |
Te2MoWSe2 (mp-1029259) | 0.3163 | 0.078 | 4 |
MoW3(SeS)4 (mp-1028855) | 0.3175 | 0.093 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.3160 | 0.059 | 4 |
MoW(SeS)2 (mp-1080170) | 0.3135 | 0.060 | 4 |
MoS2 (mp-1018809) | 0.0982 | 0.001 | 2 |
MoSe2 (mp-1018807) | 0.0879 | 0.002 | 2 |
WSe2 (mp-1821) | 0.0494 | 0.000 | 2 |
MoSe2 (mp-1634) | 0.1082 | 0.000 | 2 |
WS2 (mp-224) | 0.0974 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.4086 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.4117 | 0.098 | 5 |
Te4MoW3(SeS)2 (mp-1029233) | 0.4145 | 0.092 | 5 |
Te2MoWSeS (mp-1029213) | 0.4083 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.4134 | 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-19.8562 eV
-19.8562 eV = -19.8562 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)