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: Molybdenum selenide (1/2) Molybdenum(IV) selenide Drysdallite Molybdenum diselenide

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
NM
Formation Energy / Atom
-0.675 eV

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

Energy Above Hull / Atom
0.000 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
Stable
Band Gap
1.463 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

Electronic Structure

Topological data for ICSD ID 49800 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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 -0.0 -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 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
78.16
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
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
(electronic contribution)
10.66
Polycrystalline dielectric constant εpoly
(total)
11.73
Refractive Index n
3.27
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoSeS (mp-1018806) 0.2647 0.013 3
TeMoSe (mp-1030393) 0.2780 2.933 3
WSeS (mp-1028663) 0.2777 2.968 3
TeWSe (mp-1028589) 0.2754 3.109 3
MoSeS (mp-1026916) 0.2841 2.813 3
MoW3(SeS)4 (mp-1030536) 0.2767 2.937 4
Te4MoW3Se4 (mp-1029264) 0.2793 0.340 4
Te2MoWSe2 (mp-1029259) 0.2731 3.031 4
Te4Mo3WSe4 (mp-1029161) 0.2764 2.984 4
Te4MoW3Se4 (mp-1028607) 0.2792 0.367 4
MoSe2 (mp-7581) 0.1082 0.001 2
MoS2 (mp-1018809) 0.1158 0.000 2
WSe2 (mp-1821) 0.0660 0.000 2
MoS2 (mp-2815) 0.1111 0.001 2
WS2 (mp-224) 0.0833 0.000 2
Te4Mo3W(SeS)2 (mp-1030450) 0.3682 0.326 5
Te4Mo3W(SeS)2 (mp-1030284) 0.3720 0.343 5
Te4MoW3(SeS)2 (mp-1029233) 0.3738 0.370 5
Te2MoWSeS (mp-1029213) 0.3676 0.341 5
Te4MoW3(SeS)2 (mp-1028626) 0.3726 0.396 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: Mo_pv Se
Final Energy/Atom
-6.6175 eV
Corrected Energy
-39.7053 eV
-39.7053 eV = -39.7053 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
  • 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)