material

TeMoWSeS2

ID:

mp-1027164

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

Material Details

Final Magnetic Moment
0.001 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
-0.759 eV

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

Energy Above Hull / Atom
0.108 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
5.12 g/cm3

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

Decomposes To
MoSe2 + Te2Mo + WS2
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
P3m1 [156]
Hall
P 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]
C (mp-66) <1 1 1> <0 0 1> 0.001 66.5
Mg (mp-153) <0 0 1> <0 0 1> 0.002 113.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 66.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.004 180.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 38.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.007 66.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.011 237.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.013 66.5
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.013 249.3
Al (mp-134) <1 0 0> <0 0 1> 0.023 180.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.024 66.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.024 113.9
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.025 265.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.025 113.9
BN (mp-984) <0 0 1> <0 0 1> 0.040 38.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.042 227.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.044 66.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.044 151.9
Al (mp-134) <1 1 1> <0 0 1> 0.046 28.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.047 151.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.049 180.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.057 227.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.064 9.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.065 9.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.074 94.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.075 303.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.076 66.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.081 322.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.082 256.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.086 94.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.095 227.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.096 256.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.101 180.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.101 28.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.106 199.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.119 151.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.119 265.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.122 123.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.123 9.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.124 208.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.135 28.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.136 313.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.139 94.9
Ni (mp-23) <1 0 0> <0 0 1> 0.152 199.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.155 113.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.155 303.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.158 66.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.160 227.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.163 237.4
BN (mp-984) <1 0 0> <0 0 1> 0.172 313.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
120 31 1 0 0 0
31 120 1 -0 0 0
1 1 2 0 0 0
0 -0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
9 -2.3 -1.9 -0.5 0 0
-2.3 9 -1.9 0.5 0 0
-1.9 -1.9 463.2 0 0 0
-0.5 0.5 0 1052.6 0 0
0 0 0 0 1052.6 -1
0 0 0 0 -1 22.5
Shear Modulus GV
23 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
74.43
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te2Mo3S4 (mp-1026020) 0.0480 0.070 3
TeW2S3 (mp-1028492) 0.0809 0.070 3
TeMo2S3 (mp-1027761) 0.0670 0.060 3
Te2W3S4 (mp-1025690) 0.1026 0.084 3
Te2W3S4 (mp-1025586) 0.0496 0.084 3
TeW2SeS2 (mp-1028757) 0.0155 0.063 4
TeW2SeS2 (mp-1028542) 0.0299 0.063 4
TeW2SeS2 (mp-1028468) 0.0281 0.064 4
TeMo2SeS2 (mp-1027627) 0.0249 0.054 4
TeMo2SeS2 (mp-1027550) 0.0128 0.053 4
MoS2 (mp-1025874) 0.3586 0.000 2
MoSe2 (mp-1025799) 0.3563 0.000 2
MoSe2 (mp-1027692) 0.3554 0.000 2
MoSe2 (mp-1023940) 0.3579 0.000 2
MoS2 (mp-1027525) 0.3563 0.000 2
Te2Mo3W(SeS2)2 (mp-1027424) 0.0118 0.054 5
TeMoWSeS2 (mp-1029063) 0.0095 0.092 5
Te2Mo3W(SeS2)2 (mp-1027144) 0.0125 0.070 5
TeMoWSeS2 (mp-1027093) 0.0124 0.071 5
Te2MoW3(SeS2)2 (mp-1028509) 0.0122 0.092 5
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: Te Mo_pv W_pv Se S
Final Energy/Atom
-6.9892 eV
Corrected Energy
-86.5242 eV
-86.5242 eV = -83.8703 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MAGICS calculation of band structures of 2D TMDC stacked heterostructures

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)