material

Ti2CoRe

ID:

mp-861641

DOI:

10.17188/1309240


Material Details

Final Magnetic Moment
0.009 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.436 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
9.91 g/cm3

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

Decomposes To
Stable
Band Gap
0.006 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.5
Ge (mp-32) <1 0 0> <1 0 0> 0.000 298.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 258.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 258.9
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.012 224.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.017 258.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 211.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.017 258.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.017 149.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.021 298.9
C (mp-48) <0 0 1> <1 1 1> 0.022 194.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.033 211.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.038 194.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.045 258.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.051 261.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.052 258.9
BN (mp-984) <0 0 1> <1 0 0> 0.053 261.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.054 298.9
Mg (mp-153) <1 1 0> <1 1 0> 0.058 317.1
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.059 258.9
Cu (mp-30) <1 1 0> <1 1 0> 0.070 317.1
AlN (mp-661) <0 0 1> <1 0 0> 0.104 298.9
Au (mp-81) <1 0 0> <1 0 0> 0.114 298.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.134 64.7
Ni (mp-23) <1 1 1> <1 1 1> 0.143 64.7
Ni (mp-23) <1 1 0> <1 1 0> 0.145 52.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.151 317.1
Mg (mp-153) <1 1 1> <1 0 0> 0.162 149.5
GaN (mp-804) <1 1 0> <1 1 0> 0.170 317.1
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.174 186.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.182 194.2
GaN (mp-804) <1 0 1> <1 1 0> 0.189 264.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.194 149.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.195 323.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.198 258.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.206 194.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.209 158.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.210 186.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.213 149.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.214 194.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.222 186.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.228 258.9
GaN (mp-804) <1 0 0> <1 0 0> 0.250 186.8
Ag (mp-124) <1 0 0> <1 0 0> 0.252 298.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.255 264.2
C (mp-66) <1 0 0> <1 1 0> 0.287 264.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.307 264.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.318 158.5
Al (mp-134) <1 1 0> <1 1 0> 0.319 211.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
348 120 120 0 -0 -0
120 348 120 -0 0 -0
120 120 348 -0 -0 0
0 -0 -0 87 0 0
-0 0 -0 0 87 0
-0 -0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.9 -0.9 0 0 0
-0.9 3.5 -0.9 0 0 0
-0.9 -0.9 3.5 0 0 0
0 0 0 11.4 0 0
0 0 0 0 11.4 0
0 0 0 0 0 11.4
Shear Modulus GV
98 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
196 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
432
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Co Re_pv
Final Energy/Atom
-9.2731 eV
Corrected Energy
-37.0926 eV
-37.0926 eV = -37.0926 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)