material

Te2Mo
ID:

mp-602
DOI:

10.17188/1277344

Tags: Molybdenum telluride (1/2) 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
NM
Formation Energy / Atom
-0.274 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
6.93 g/cm3

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

Decomposes To
Te2Mo
Band Gap
1.120 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

Electronic Structure

Topological data for ICSD ID 15431 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† 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.

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:
Visualize with ELATE
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)
10.0 -2.3 -6.6 -0.0 -0.0 0.0
-2.3 10.0 -6.6 -0.0 0.0 0.0
-6.6 -6.6 635.9 0.0 -0.0 -0.0
-0.0 -0.0 0.0 229.4 0.0 0.0
0.0 -0.0 -0.0 0.0 229.4 -0.0
0.0 0.0 -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
43.46
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)
19.64 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?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te8Mo3W (mp-1030331) 0.3714 0.006 3
Te8Mo3W (mp-1030155) 0.3713 0.006 3
Te8MoW3 (mp-1030108) 0.3713 0.019 3
Te4MoW (mp-1030106) 0.3718 0.013 3
Te4MoW (mp-1028594) 0.3683 0.013 3
MoW3(SeS)4 (mp-1030536) 0.3958 0.076 4
Te2MoWSe2 (mp-1029259) 0.3955 0.078 4
MoW3(SeS)4 (mp-1028855) 0.3989 0.093 4
Mo3W(SeS)4 (mp-1026927) 0.3969 0.059 4
MoW(SeS)2 (mp-1080170) 0.3921 0.060 4
MoSe2 (mp-7581) 0.1126 0.000 2
Te2W (mp-1019322) 0.0759 0.024 2
MoSe2 (mp-1018807) 0.0521 0.002 2
WS2 (mp-9813) 0.1301 0.000 2
MoS2 (mp-1434) 0.1406 0.000 2
Te4Mo3W(SeS)2 (mp-1030450) 0.4829 0.082 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4855 0.098 5
Te4MoW3(SeS)2 (mp-1029233) 0.4879 0.092 5
Te2MoWSeS (mp-1029213) 0.4826 0.083 5
Te4MoW3(SeS)2 (mp-1028626) 0.4873 0.111 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
Final Energy/Atom
-5.9849 eV
Corrected Energy
-37.5972 eV
Uncorrected energy = -35.9092 eV Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV Corrected energy = -37.5972 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 644476
  • 15431
  • 24155
  • 644481
Submitted by
User remarks:
  • 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)