material

CoTe2

ID:

mp-9945

DOI:

10.17188/1317003


Tags: Cobalt(IV) telluride Cobalt pertelluride Cobalt telluride (1/2) Mattagamite

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
Unknown
Formation Energy / Atom
-0.182 eV

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

Energy Above Hull / Atom
0.015 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
7.93 g/cm3

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

Decomposes To
CoTe2
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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.003 167.5
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.005 197.0
Cu (mp-30) <1 1 0> <1 1 0> 0.014 166.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.020 230.3
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.022 129.3
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.024 104.7
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.024 129.3
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.025 326.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.025 124.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.032 166.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.034 124.9
GaP (mp-2490) <1 1 0> <0 1 1> 0.038 129.3
LaF3 (mp-905) <1 1 0> <1 0 1> 0.039 277.0
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.056 209.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.060 146.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.062 104.7
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.067 277.0
TiO2 (mp-390) <1 1 0> <0 0 1> 0.068 104.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.072 83.7
C (mp-66) <1 1 1> <0 1 0> 0.072 221.7
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.075 221.7
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.088 290.9
Ag (mp-124) <1 1 0> <0 1 1> 0.091 97.0
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.092 272.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.092 201.5
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.108 186.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.111 146.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.129 167.5
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.135 129.3
PbS (mp-21276) <1 1 1> <1 0 1> 0.135 316.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.137 355.9
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.139 158.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.142 100.7
CdTe (mp-406) <1 1 1> <1 0 0> 0.146 302.2
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.147 39.6
CsI (mp-614603) <1 1 0> <0 1 1> 0.150 258.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.157 355.9
BN (mp-984) <0 0 1> <0 0 1> 0.157 104.7
InSb (mp-20012) <1 1 1> <1 0 0> 0.160 302.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.170 134.3
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.170 320.2
AlN (mp-661) <0 0 1> <1 0 0> 0.173 33.6
PbSe (mp-2201) <1 0 0> <0 1 0> 0.178 197.0
Au (mp-81) <1 1 0> <0 1 1> 0.182 97.0
Ni (mp-23) <1 1 0> <1 0 1> 0.183 158.3
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.190 186.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.205 146.5
TePb (mp-19717) <1 1 1> <1 0 0> 0.217 302.2
Te2W (mp-22693) <1 0 1> <0 1 0> 0.219 98.5
Cu (mp-30) <1 0 0> <0 0 1> 0.222 251.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 56 56 0 0 0
56 159 41 0 0 0
56 41 154 0 0 0
0 0 0 38 0 0
0 0 0 0 39 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
9.2 -2.6 -2.7 0 0 0
-2.6 7.5 -1.1 0 0 0
-2.7 -1.1 7.8 0 0 0
0 0 0 26.5 0 0
0 0 0 0 25.7 0
0 0 0 0 0 18.1
Shear Modulus GV
46 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Co Te
Final Energy/Atom
-4.6468 eV
Corrected Energy
-27.8808 eV
-27.8808 eV = -27.8808 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86115
  • 625412
  • 42728
  • 25678
  • 625411
  • 625399
  • 625406

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)