material

CoTc3

ID:

mp-865733

DOI:

10.17188/1310947


Material Details

Final Magnetic Moment
0.319 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.052 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
10.87 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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]
C (mp-48) <0 0 1> <0 0 1> 0.000 100.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.026 275.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.040 100.2
SiC (mp-11714) <1 0 0> <1 1 1> 0.044 94.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.052 208.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.055 75.1
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.057 254.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.061 25.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.072 25.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.078 238.7
GaN (mp-804) <1 1 1> <1 0 1> 0.086 272.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.093 325.6
Au (mp-81) <1 1 1> <1 1 1> 0.094 330.9
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.095 125.2
Ag (mp-124) <1 1 1> <1 1 1> 0.097 330.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.099 175.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.102 75.1
C (mp-48) <1 1 0> <1 1 0> 0.111 200.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.113 162.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.127 238.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.141 280.6
SiC (mp-7631) <1 1 0> <1 0 0> 0.141 162.0
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.149 238.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.150 277.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.158 162.0
TiO2 (mp-390) <0 0 1> <1 0 1> 0.172 102.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.176 231.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.183 225.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.186 300.6
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.188 136.4
Au (mp-81) <1 1 0> <1 0 1> 0.204 272.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.205 141.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.207 325.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.216 325.6
LiF (mp-1138) <1 0 0> <1 1 1> 0.220 283.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.220 162.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.223 25.0
AlN (mp-661) <1 1 0> <1 0 1> 0.224 136.4
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.232 280.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.239 75.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.257 280.6
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.258 280.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.284 175.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.289 75.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.298 231.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.311 325.6
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.331 141.8
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.332 141.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.334 175.3
AlN (mp-661) <0 0 1> <0 0 1> 0.334 25.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
475 209 168 0 0 0
209 475 168 0 0 0
168 168 549 0 0 0
0 0 0 137 0 0
0 0 0 0 137 0
0 0 0 0 0 133
Compliance Tensor Sij (10-12Pa-1)
2.7 -1 -0.5 0 0 0
-1 2.7 -0.5 0 0 0
-0.5 -0.5 2.1 0 0 0
0 0 0 7.3 0 0
0 0 0 0 7.3 0
0 0 0 0 0 7.5
Shear Modulus GV
145 GPa
Bulk Modulus KV
288 GPa
Shear Modulus GR
143 GPa
Bulk Modulus KR
288 GPa
Shear Modulus GVRH
144 GPa
Bulk Modulus KVRH
288 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co Tc_pv
Final Energy/Atom
-9.5986 eV
Corrected Energy
-76.7890 eV
-76.7890 eV = -76.7890 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)