material

MoSe2

ID:

mp-7581

DOI:

10.17188/1290985

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.670 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
< 0.001 eV

The 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.

Density
5.97 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MoSe2
Band Gap
1.361 eV

In 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.

Space Group

Hermann Mauguin
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 -1.5 0 0
-1.7 7.3 -3.3 1.5 0 0
-3.3 -3.3 401.1 0 0 0
-1.5 1.5 0 918.9 0 0
0 0 0 0 918.9 -2.9
0 0 0 0 -2.9 17.9
Shear Modulus GV
29 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
80.01
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te8Mo3W (mp-1030331) 0.3106 0.008 3
Te8MoW3 (mp-1030108) 0.3108 0.020 3
Te4MoW (mp-1029256) 0.3110 0.014 3
Te4MoW (mp-1028594) 0.3076 0.014 3
MoWSe4 (mp-1028514) 0.3094 0.001 3
MoW3(SeS)4 (mp-1030536) 0.3144 0.014 4
Te2MoWSe2 (mp-1029259) 0.3163 0.030 4
MoW3(SeS)4 (mp-1028855) 0.3175 0.031 4
Mo3W(SeS)4 (mp-1026927) 0.3160 0.014 4
MoW(SeS)2 (mp-1080170) 0.3135 0.015 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 0.060 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4117 0.074 5
Te4MoW3(SeS)2 (mp-1029233) 0.4145 0.067 5
Te2MoWSeS (mp-1029213) 0.4083 0.060 5
Te4MoW3(SeS)2 (mp-1028626) 0.4134 0.087 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The precursors, selenium, sulfur powder, and molybdenum hexacarbonyl [Mo(CO)6], were purchased from Aldrich and used as received. For the synthesis of MoS2 inclusion with C, a stoichiometric amount of [...]
The composites comprising 4.8mmol Na2SO3, 1.2mmol Se power, 0.6mmol Na2MoO4 and 1.2mmol NaBH4 were added into 16ml aqueous solution, which was placed in a 35ml microwave tube, and then the solut [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MoSe2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Se Mo_pv
Final Energy/Atom
-6.6170 eV
Corrected Energy
-19.8510 eV
-19.8510 eV = -19.8510 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)