material

Ti2TcNi

ID:

mp-865878

DOI:

10.17188/1311059


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
Non-magnetic
Formation Energy / Atom
-0.478 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
7.39 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
Fm3m [225]
Hall
-F 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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 297.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.003 193.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.003 257.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.006 297.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.006 257.7
C (mp-48) <0 0 1> <1 1 1> 0.006 257.7
Cu (mp-30) <1 1 0> <1 1 0> 0.012 315.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.018 257.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.019 257.7
Ge (mp-32) <1 0 0> <1 0 0> 0.019 297.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.020 148.8
Si (mp-149) <1 0 0> <1 0 0> 0.024 148.8
Au (mp-81) <1 0 0> <1 0 0> 0.030 297.5
AlN (mp-661) <0 0 1> <1 0 0> 0.041 297.5
Ni (mp-23) <1 1 1> <1 1 1> 0.047 64.4
Ni (mp-23) <1 1 0> <1 1 0> 0.047 52.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.053 223.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.059 210.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.069 148.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.070 257.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.070 210.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.070 257.7
BN (mp-984) <0 0 1> <1 0 0> 0.095 260.3
Ag (mp-124) <1 0 0> <1 0 0> 0.106 297.5
Mg (mp-153) <1 1 0> <1 1 0> 0.107 315.6
GaN (mp-804) <1 0 0> <1 0 0> 0.114 185.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.117 260.3
LaF3 (mp-905) <1 0 0> <1 1 1> 0.117 322.1
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.124 257.7
ZnO (mp-2133) <0 0 1> <1 1 0> 0.127 263.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.148 297.5
Al (mp-134) <1 0 0> <1 0 0> 0.152 148.8
Al (mp-134) <1 1 0> <1 1 0> 0.153 210.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.162 157.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.185 157.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.201 260.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.208 185.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.212 185.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.226 210.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.238 315.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.240 64.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.257 148.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.259 210.4
Mg (mp-153) <1 1 1> <1 0 0> 0.260 148.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.268 193.2
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.274 257.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.274 185.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.276 185.9
GaN (mp-804) <1 1 0> <1 1 0> 0.278 315.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.280 148.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
261 134 134 -0 0 0
134 261 134 -0 0 0
134 134 261 -0 0 0
-0 -0 -0 79 0 0
0 0 0 0 79 -0
0 0 0 0 -0 79
Compliance Tensor Sij (10-12Pa-1)
5.9 -2 -2 0 0 0
-2 5.9 -2 0 0 0
-2 -2 5.9 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
73 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Tc_pv Ni_pv
Final Energy/Atom
-8.4614 eV
Corrected Energy
-33.8456 eV
-33.8456 eV = -33.8456 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)