material

Te2Mo

ID:

mp-602

DOI:

10.17188/1277344

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

Tags: High pressure experimental phase Molybdenum(IV) telluride Molybdenum telluride (1/2) Molybdenum telluride (1/2) - HT

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
Non-magnetic
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te8Mo3W (mp-1030331) 0.3714 0.008 3
Te8Mo3W (mp-1030155) 0.3713 0.008 3
Te8MoW3 (mp-1030108) 0.3713 0.020 3
Te4MoW (mp-1030106) 0.3718 0.014 3
Te4MoW (mp-1028594) 0.3683 0.014 3
MoW3(SeS)4 (mp-1030536) 0.3958 0.014 4
Te2MoWSe2 (mp-1029259) 0.3955 0.030 4
MoW3(SeS)4 (mp-1028855) 0.3989 0.031 4
Mo3W(SeS)4 (mp-1026927) 0.3969 0.014 4
MoW(SeS)2 (mp-1080170) 0.3921 0.015 4
MoSe2 (mp-7581) 0.1126 0.000 2
Te2W (mp-1019322) 0.0759 0.025 2
MoSe2 (mp-1018807) 0.0521 0.002 2
WS2 (mp-9813) 0.1301 0.004 2
MoS2 (mp-1434) 0.1406 0.003 2
Te4Mo3W(SeS)2 (mp-1030450) 0.4829 0.060 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4855 0.074 5
Te4MoW3(SeS)2 (mp-1029233) 0.4879 0.067 5
Te2MoWSeS (mp-1029213) 0.4826 0.060 5
Te4MoW3(SeS)2 (mp-1028626) 0.4873 0.087 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: 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


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ICSD IDs
  • 644476
  • 15431
  • 24155
  • 644481
Submitted by
User remarks:
  • High pressure experimental phase
  • Molybdenum telluride (1/2)

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)