material

MoSe2
ID:

mp-7581
DOI:

10.17188/1290985

Tags: Molybdenum diselenide - high-pressure high-temperature phase polymorph

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
Unknown
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 ↑ ↓

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:
Visualize with ELATE
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

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
WSe2 (mp-1821) 0.0696 0.000 2
WS2 (mp-9813) 0.0696 0.000 2
MoS2 (mp-1018809) 0.0678 0.001 2
MoS2 (mp-1434) 0.0779 0.000 2
WS2 (mp-224) 0.0684 0.000 2
MoSeS (mp-1018806) 0.5280 0.017 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
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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ICSD IDs
  • 16948
Submitted by

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)