material

MoSe2

ID:

mp-1634

DOI:

10.17188/1191826

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

Tags: Drysdallite Molybdenum diselenide Molybdenum selenide (1/2) High pressure experimental phase Molybdenum(IV) selenide

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
5.69 g/cm3

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

Decomposes To
MoSe2
Band Gap
1.418 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

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

Elasticity

Reference for tensor and properties:
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
-1.8 7.6 -0.9 0 0 0
-0.9 -0.9 -389.9 0 0 0
0 0 0 2045.8 0 0
0 0 0 0 2045.8 0
0 0 0 0 0 18.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
-3 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
78.21
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoSeS (mp-1018806) 0.2647 0.014 3
TeMoSe (mp-1030393) 0.2780 0.029 3
WSeS (mp-1028663) 0.2777 0.014 3
TeWSe (mp-1028589) 0.2754 0.044 3
MoSeS (mp-1026916) 0.2841 0.013 3
MoW3(SeS)4 (mp-1030536) 0.2767 0.014 4
Te4MoW3Se4 (mp-1029264) 0.2793 0.037 4
Te2MoWSe2 (mp-1029259) 0.2731 0.030 4
Te4Mo3WSe4 (mp-1029161) 0.2764 0.030 4
Te4MoW3Se4 (mp-1028607) 0.2792 0.056 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 0.060 5
Te4Mo3W(SeS)2 (mp-1030284) 0.3720 0.074 5
Te4MoW3(SeS)2 (mp-1029233) 0.3738 0.067 5
Te2MoWSeS (mp-1029213) 0.3676 0.060 5
Te4MoW3(SeS)2 (mp-1028626) 0.3726 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
-6.6171 eV
Corrected Energy
-39.7025 eV
-39.7025 eV = -39.7025 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 644335
  • 601045
  • 49800
  • 191306
  • 167357
  • 644334
  • 644340
Submitted by
User remarks:
  • Drysdallite
  • High pressure experimental phase
  • Molybdenum diselenide

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)