material

Te4Mo3
ID:

mp-8601
DOI:

10.17188/1309175

Tags: Molybdenum telluride (3/4) Molybdenum telluride (6/8)

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
NM
Formation Energy / Atom
-0.253 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
7.17 g/cm3

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

Decomposes To
Stable
Band Gap
0.014 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 59375 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 277.9
Ni (mp-23) <1 1 1> <0 0 1> 0.002 277.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.035 123.8
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.040 154.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.043 277.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.051 277.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.052 92.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.066 92.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.067 277.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.077 277.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.084 92.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.089 123.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.123 277.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.129 92.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.138 277.9
Cu (mp-30) <1 1 1> <0 0 1> 0.148 92.6
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.156 154.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.170 277.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.177 247.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.179 277.9
Au (mp-81) <1 1 1> <0 0 1> 0.179 92.6
Al (mp-134) <1 0 0> <1 0 0> 0.205 247.6
Ni (mp-23) <1 0 0> <0 0 1> 0.242 185.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.255 277.9
Ag (mp-124) <1 1 1> <0 0 1> 0.262 92.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.268 247.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.268 277.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.302 277.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.347 277.9
AlN (mp-661) <1 1 0> <0 0 1> 0.370 277.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.374 277.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.399 277.9
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.401 277.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.444 277.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.482 277.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.496 92.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.672 277.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.702 277.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
58 18 24 18 9 0
18 58 24 -18 -9 0
24 24 47 0 0 0
18 -18 0 28 0 -9
9 -9 0 0 28 18
0 0 0 -9 18 20
Compliance Tensor Sij (10-12Pa-1)
53.2 -33.8 -9.9 -55.7 -28 0
-33.8 53.2 -9.9 55.7 28 0
-9.9 -9.9 31.2 0 0 0
-55.7 55.7 0 125.4 0 56.1
-28 28 0 0 125.4 -111.3
0 0 0 56.1 -111.3 174
Shear Modulus GV
22 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
9.66
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mo2RuSe4 (mp-675462) 0.4462 0.002 3
ZrVP (mp-22302) 0.6652 0.000 3
Mo3S3Br (mp-29231) 0.6466 0.027 3
Zr2Nb3Ge4 (mp-540755) 0.6859 0.082 3
HfVP (mp-1095442) 0.6402 0.000 3
Sr8Ga7 (mp-30667) 0.6048 0.000 2
USe2 (mp-20077) 0.6741 0.036 2
Nb5Ge4 (mp-21681) 0.6763 0.091 2
Sr8Al7 (mp-11224) 0.6255 0.009 2
Mo3Se4 (mp-21021) 0.6076 0.061 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: Te Mo_pv
Final Energy/Atom
-6.6973 eV
Corrected Energy
-97.1376 eV
Uncorrected energy = -93.7616 eV Composition-based energy adjustment (-0.422 eV/atom x 8.0 atoms) = -3.3760 eV Corrected energy = -97.1376 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 59375
  • 644477
Submitted by
User remarks:
  • Molybdenum telluride (6/8)

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)