material

TiCo2

ID:

mp-695

DOI:

10.17188/1284767


Tags: Cobalt titanium (2/1)

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
-0.299 eV

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

Energy Above Hull / Atom
0.004 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
7.52 g/cm3

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

Decomposes To
TiCo3 + TiCo
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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 305.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 187.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 229.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 44.1
AlN (mp-661) <0 0 1> <1 1 1> 0.000 76.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.003 44.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.003 62.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.003 76.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.005 187.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.005 229.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.007 44.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.007 308.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.007 62.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.007 76.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.010 76.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.016 220.4
Ge (mp-32) <1 1 0> <1 1 0> 0.016 187.0
Ge (mp-32) <1 1 1> <1 1 1> 0.016 229.1
Ni (mp-23) <1 0 0> <1 0 0> 0.019 220.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.024 76.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.025 305.4
InP (mp-20351) <1 0 0> <1 0 0> 0.029 176.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.039 220.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.043 352.6
Cu (mp-30) <1 0 0> <1 0 0> 0.058 220.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.059 187.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.059 308.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.060 308.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.064 124.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.072 187.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.072 249.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.082 176.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.083 352.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.110 308.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.128 352.6
Au (mp-81) <1 0 0> <1 0 0> 0.133 88.2
Al (mp-134) <1 1 0> <1 1 0> 0.134 187.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.143 62.3
ZnO (mp-2133) <0 0 1> <1 1 0> 0.144 187.0
Cu (mp-30) <1 1 0> <1 0 0> 0.149 352.6
C (mp-66) <1 0 0> <1 0 0> 0.159 220.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.169 352.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.172 187.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.181 229.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.185 220.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.186 352.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.198 220.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.208 220.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.216 311.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.226 187.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 112 112 0 0 0
112 278 112 0 0 0
112 112 278 0 0 0
0 0 0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 101
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.3 -1.3 0 0 0
-1.3 4.7 -1.3 0 0 0
-1.3 -1.3 4.7 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 9.9
Shear Modulus GV
94 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Co
Final Energy/Atom
-7.6717 eV
Corrected Energy
-46.0305 eV
-46.0305 eV = -46.0305 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625478
  • 625479
  • 102707
  • 625461
  • 625463
  • 625469

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)