material

Te2Mo

ID:

mp-7459

DOI:

10.17188/1288432

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

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

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
-0.255 eV

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

Energy Above Hull / Atom
0.016 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
6.76 g/cm3

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

Decomposes To
Te2Mo
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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 216.9
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 133.2
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 216.9
BN (mp-984) <1 1 1> <1 0 0> 271.1
Te2W (mp-22693) <0 1 0> <1 0 0> 54.2
MgO (mp-1265) <1 1 0> <1 0 1> 178.3
Mg (mp-153) <1 0 0> <0 0 1> 66.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 271.1
Te2W (mp-22693) <0 0 1> <0 0 1> 22.2
GaN (mp-804) <1 1 1> <0 0 1> 244.2
TiO2 (mp-390) <1 0 1> <1 0 0> 162.6
Te2W (mp-22693) <0 1 1> <1 0 1> 59.4
Mg (mp-153) <0 0 1> <0 0 1> 244.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 216.9
InAs (mp-20305) <1 1 1> <1 0 0> 271.1
ZnTe (mp-2176) <1 1 1> <1 0 0> 271.1
TiO2 (mp-2657) <1 0 1> <1 1 1> 230.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 271.1
C (mp-66) <1 1 1> <1 0 0> 271.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 66.6
Ge (mp-32) <1 0 0> <1 0 1> 297.2
CdWO4 (mp-19387) <0 1 1> <0 1 0> 197.8
Te2W (mp-22693) <1 0 1> <0 0 1> 199.8
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 216.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 271.1
MgF2 (mp-1249) <1 0 1> <1 0 1> 237.7
CdSe (mp-2691) <1 1 1> <1 0 0> 271.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 271.1
Ni (mp-23) <1 0 0> <0 0 1> 111.0
GaSb (mp-1156) <1 1 1> <1 0 0> 271.1
GaAs (mp-2534) <1 0 0> <1 0 1> 297.2
AlN (mp-661) <1 1 1> <0 0 1> 310.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 244.2
WS2 (mp-224) <0 0 1> <0 0 1> 244.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 271.1
PbSe (mp-2201) <1 1 1> <1 0 0> 271.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 297.2
Al (mp-134) <1 1 0> <1 0 0> 271.1
GdScO3 (mp-5690) <0 0 1> <1 0 1> 297.2
AlN (mp-661) <0 0 1> <0 0 1> 177.6
CdS (mp-672) <1 0 1> <1 0 1> 297.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 271.1
Mg (mp-153) <1 1 0> <0 0 1> 288.6
Au (mp-81) <1 0 0> <1 0 1> 297.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 297.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 155.4
CaCO3 (mp-3953) <1 0 0> <1 0 0> 271.1
TeO2 (mp-2125) <0 0 1> <1 0 1> 297.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 216.9
GaN (mp-804) <1 0 0> <0 0 1> 66.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 4 2 0 -0 0
4 81 42 0 1 0
2 42 125 0 -0 0
0 0 0 42 0 0
-0 1 -0 0 1 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
178.8 -8.4 -0.5 0 30.3 0
-8.4 15.6 -5.1 0 -10.4 0
-0.5 -5.1 9.8 0 5.6 0
0 0 0 23.6 0 -2.2
30.3 -10.4 5.6 0 712.2 0
0 0 0 -2.2 0 322.4
Shear Modulus GV
20 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
27.34
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbTe4Ir (mp-505164) 0.5758 0.000 3
TaTe4Ir (mp-17287) 0.5585 0.000 3
Sb2MoSe (mp-29912) 0.6562 0.000 3
LaNdI4 (mp-569670) 0.6496 0.115 3
LaSmI4 (mp-570477) 0.6084 0.110 3
ZrI2 (mp-570506) 0.2764 0.000 2
ZrI2 (mp-571279) 0.2922 0.000 2
Te2W (mp-22693) 0.1264 0.000 2
NbTe4 (mp-20196) 0.5802 0.013 2
TaTe4 (mp-22817) 0.5689 0.013 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: Mo_pv Te
Final Energy/Atom
-5.9702 eV
Corrected Energy
-71.6428 eV
-71.6428 eV = -71.6428 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14349
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)