material

Te2Mo

ID:

mp-602

DOI:

10.17188/1277344


Tags: Molybdenum telluride (1/2) - HT Molybdenum(IV) telluride

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
-0.271 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
6.93 g/cm3

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

Decomposes To
Stable
Band Gap
0.966 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 ↑ ↓

  • 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]
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.000 76.8
GaN (mp-804) <1 0 0> <1 0 0> 0.002 218.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.003 109.2
GaSe (mp-1943) <1 0 0> <1 0 0> 0.006 273.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.006 163.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.008 94.6
C (mp-48) <1 0 1> <1 0 0> 0.009 273.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.009 222.8
InAs (mp-20305) <1 0 0> <1 1 0> 0.009 189.2
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.013 189.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.016 94.6
SiC (mp-7631) <1 1 0> <1 0 0> 0.017 163.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.017 222.8
Si (mp-149) <1 1 1> <0 0 1> 0.019 208.4
C (mp-66) <1 1 0> <1 0 0> 0.019 54.6
Mg (mp-153) <1 0 1> <0 0 1> 0.019 208.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.022 208.4
SiC (mp-8062) <1 0 0> <1 1 1> 0.022 95.2
Ag (mp-124) <1 1 1> <0 0 1> 0.029 208.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.031 76.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.036 32.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.037 208.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.040 351.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.041 186.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.041 32.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.043 76.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.047 76.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.048 218.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.052 273.1
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.052 218.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.054 32.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.062 230.3
CdSe (mp-2691) <1 0 0> <1 1 0> 0.065 189.2
GaN (mp-804) <1 1 1> <0 0 1> 0.077 153.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.078 208.4
GaSb (mp-1156) <1 0 0> <1 1 0> 0.082 189.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.083 163.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.083 274.2
Au (mp-81) <1 1 1> <0 0 1> 0.088 208.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.090 278.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.093 208.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.094 208.4
PbSe (mp-2201) <1 0 0> <1 1 0> 0.107 189.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.108 197.4
Al (mp-134) <1 1 0> <1 0 0> 0.109 273.1
BN (mp-984) <1 0 0> <1 0 0> 0.123 273.1
C (mp-48) <0 0 1> <0 0 1> 0.126 98.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.140 189.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.141 208.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.146 263.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
106 26 1 0 0 0
26 106 1 0 0 0
1 1 2 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
10 -2.3 -6.6 0 0 0
-2.3 10 -6.6 0 0 0
-6.6 -6.6 636.3 0 0 0
0 0 0 229.4 0 0
0 0 0 0 229.4 0
0 0 0 0 0 24.8
Shear Modulus GV
22 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
43.48
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
18.18 -0.00 0.00
0.00 18.18 0.00
0.00 0.00 6.36
Dielectric Tensor εij (total)
19.63 -0.00 0.00
-0.00 19.64 0.00
0.00 0.00 6.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
14.24
Polycrystalline dielectric constant εpoly
(total)
15.25
Refractive Index n
3.77
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Te
Final Energy/Atom
-5.9863 eV
Corrected Energy
-35.9176 eV
-35.9176 eV = -35.9176 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24155
  • 15431

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)