material

TiCo

ID:

mp-823

DOI:

10.17188/1282130


Tags: Titanium cobalt (1/1) Cobalt titanium (1/1)

Material Details

Final Magnetic Moment
0.691 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
-0.390 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
6.71 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Mg (mp-153) <0 0 1> <1 1 1> 0.000 61.4
InP (mp-20351) <1 0 0> <1 0 0> 0.000 35.5
InP (mp-20351) <1 1 0> <1 1 0> 0.000 50.2
InP (mp-20351) <1 1 1> <1 1 1> 0.000 61.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 138.0
CdS (mp-672) <1 1 1> <1 1 1> 0.002 261.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.004 107.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 107.5
CdS (mp-672) <0 0 1> <1 1 1> 0.004 15.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.006 107.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.006 257.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 79.8
Al (mp-134) <1 1 0> <1 1 0> 0.008 138.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.009 150.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.009 184.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.011 138.0
CdS (mp-672) <1 0 1> <1 0 0> 0.013 97.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.014 61.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.015 61.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.020 107.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.020 186.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.030 44.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.035 133.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.036 310.4
SiC (mp-11714) <1 1 1> <1 0 0> 0.038 328.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.039 230.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.046 44.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.046 213.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.059 115.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.062 44.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.070 15.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.071 50.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.071 71.0
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.080 307.2
Te2W (mp-22693) <1 1 0> <1 1 0> 0.086 112.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.089 79.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.089 112.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.090 186.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.103 213.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.104 257.2
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.110 168.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.115 337.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.116 195.1
LiF (mp-1138) <1 1 1> <1 1 1> 0.116 199.7
Te2W (mp-22693) <1 1 1> <1 1 1> 0.116 230.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.123 200.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.132 46.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.132 275.9
LaF3 (mp-905) <1 1 0> <1 1 1> 0.134 92.2
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.138 200.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 123 123 0 0 0
123 244 123 0 0 0
123 123 244 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
6.2 -2.1 -2.1 0 0 0
-2.1 6.2 -2.1 0 0 0
-2.1 -2.1 6.2 0 0 0
0 0 0 16.2 0 0
0 0 0 0 16.2 0
0 0 0 0 0 16.2
Shear Modulus GV
61 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Co
Final Energy/Atom
-7.8941 eV
Corrected Energy
-15.7882 eV
-15.7882 eV = -15.7882 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 625473
  • 108322
  • 625477
  • 625488
  • 102705
  • 150937

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)