material

CoTe

ID:

mp-788

DOI:

10.17188/1307767


Tags: Cobalt 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
Unknown
Formation Energy / Atom
-0.057 eV

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

Energy Above Hull / Atom
0.091 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
8.83 g/cm3

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

Decomposes To
CoTe2 + Co
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
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 ↑ ↓

  • 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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 172.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.002 114.8
Ge (mp-32) <1 1 1> <0 0 1> 0.007 172.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.009 211.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.012 172.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.014 52.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.015 311.0
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.018 191.4
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.030 191.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.036 251.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.044 215.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.046 52.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.048 207.3
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.050 196.8
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.050 165.9
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.055 267.9
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.057 191.4
LaF3 (mp-905) <1 0 1> <0 0 1> 0.059 211.8
AlN (mp-661) <1 1 1> <1 1 0> 0.082 143.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.089 238.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.091 211.8
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.095 103.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.099 107.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.100 248.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.100 311.0
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.109 35.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.111 196.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.113 311.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.123 92.6
Si (mp-149) <1 1 0> <0 0 1> 0.124 211.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.124 211.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.126 196.8
Mg (mp-153) <1 0 1> <1 0 0> 0.132 186.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.140 228.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.142 158.8
AlN (mp-661) <0 0 1> <0 0 1> 0.144 158.8
SiC (mp-8062) <1 1 1> <1 0 0> 0.146 165.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.148 92.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.154 186.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.157 267.9
Au (mp-81) <1 0 0> <1 0 0> 0.158 228.1
Au (mp-81) <1 1 0> <0 0 1> 0.164 198.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.166 207.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.169 186.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.170 82.9
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.174 270.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.187 82.9
CsI (mp-614603) <1 1 0> <0 0 1> 0.187 264.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.189 92.6
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.194 215.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 78 70 0 0 0
78 185 70 0 0 0
70 70 188 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
7 -2.3 -1.8 0 0 0
-2.3 7 -1.8 0 0 0
-1.8 -1.8 6.6 0 0 0
0 0 0 22.6 0 0
0 0 0 0 22.6 0
0 0 0 0 0 18.6
Shear Modulus GV
51 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Co Te
Final Energy/Atom
-5.1835 eV
Corrected Energy
-20.7340 eV
-20.7340 eV = -20.7340 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 53960
  • 53090
  • 625410

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)