material

Mo2S3
ID:

mp-1627
DOI:

10.17188/1191749

Tags: Molybdenum(III) sulfide Molybdenum sulfide (2.1/3) Molybdenum(III) sulfide (2/3) Dimolybdenum trisulfide - HP Molybdenum sulfide (2/3)

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
-1.082 eV

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

Energy Above Hull / Atom
0.096 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
MoS2 + Mo
Band Gap
0.000 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 62486 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
C (mp-48) <0 0 1> <0 0 1> 0.009 79.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.010 99.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 99.1
GaN (mp-804) <1 0 0> <1 0 0> 0.022 83.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.026 263.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.030 251.4
NdGaO3 (mp-3196) <1 0 1> <1 0 -1> 0.036 213.1
Ga2O3 (mp-886) <1 1 -1> <1 0 -1> 0.040 243.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.049 279.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.052 257.7
WS2 (mp-224) <1 0 0> <1 0 -1> 0.063 91.3
Ni (mp-23) <1 1 0> <0 0 1> 0.072 138.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.075 277.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.076 218.0
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.082 213.1
CdS (mp-672) <1 1 0> <1 1 0> 0.084 296.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.091 138.8
Cu (mp-30) <1 0 0> <1 0 0> 0.096 223.5
Mg (mp-153) <1 0 0> <1 0 0> 0.099 83.8
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.101 257.7
TbScO3 (mp-31119) <0 1 0> <1 0 -1> 0.108 304.4
C (mp-48) <1 1 0> <0 0 1> 0.119 99.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.123 237.9
WSe2 (mp-1821) <1 0 1> <1 0 -1> 0.124 152.2
ZnO (mp-2133) <1 1 1> <0 1 0> 0.128 156.8
GaN (mp-804) <1 0 1> <1 0 1> 0.129 37.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.134 279.3
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.136 209.0
Si (mp-149) <1 0 0> <0 1 0> 0.138 209.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.139 237.0
Mg (mp-153) <1 1 0> <0 0 1> 0.147 257.7
LaAlO3 (mp-2920) <0 0 1> <1 0 -1> 0.153 152.2
CdTe (mp-406) <1 1 1> <1 0 -1> 0.154 152.2
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.154 296.3
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.155 198.2
KCl (mp-23193) <1 0 0> <1 0 -1> 0.156 121.7
InSb (mp-20012) <1 1 1> <1 0 -1> 0.158 152.2
Mg (mp-153) <1 0 1> <1 0 1> 0.161 37.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.169 335.2
MgO (mp-1265) <1 0 0> <1 0 -1> 0.170 91.3
YAlO3 (mp-3792) <1 0 1> <1 1 -1> 0.173 241.9
GdScO3 (mp-5690) <0 1 0> <0 1 1> 0.186 223.6
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.192 313.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.197 178.4
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.201 113.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.203 111.7
SrTiO3 (mp-4651) <1 1 1> <1 0 -1> 0.212 273.9
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.220 113.0
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.231 138.8
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.233 152.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
167 71 65 0 -16 0
71 229 46 0 -14 0
65 46 157 0 -11 0
0 0 0 61 0 -20
-16 -14 -11 0 68 0
0 0 0 -20 0 65
Compliance Tensor Sij (10-12Pa-1)
7.9 -1.9 -2.6 0 1 0
-1.9 5.1 -0.7 0 0.5 0
-2.6 -0.7 7.7 0 0.5 0
0 0 0 18.3 0 5.7
1 0.5 0.5 0 15 0
0 0 0 5.7 0 17.2
Shear Modulus GV
64 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe2NiSe4 (mp-686717) 0.7033 0.101 3
Ti(CrS2)2 (mp-676144) 0.7013 0.464 3
Y3RuI3 (mp-28747) 0.6629 0.000 3
Tl4SnSe3 (mp-531170) 0.7262 0.000 3
V(FeSe2)2 (mp-1078113) 0.7130 0.080 3
RbHfAgTe3 (mp-9780) 0.5258 0.000 4
Gd2Cl3 (mp-656152) 0.6536 0.010 2
Tc2As3 (mp-8886) 0.7011 0.000 2
Ta2Se3 (mp-9983) 0.4036 0.009 2
Nb2Se3 (mp-2330) 0.3542 0.017 2
Gd2Cl3 (mp-1078829) 0.6494 0.000 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Mo_pv S
Final Energy/Atom
-7.5042 eV
Corrected Energy
-78.0597 eV
Uncorrected energy = -75.0417 eV Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV Corrected energy = -78.0597 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 644252
  • 602115
  • 76371
  • 73453
  • 16261
  • 62486
  • 644254
Submitted by
User remarks:
  • Molybdenum sulfide (2/3)

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)