material

TiCu

ID:

mp-11364

DOI:

10.17188/1187765


Tags: Copper titanium (1/1)

Material Details

Final Magnetic Moment
0.841 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
-0.052 eV

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

Energy Above Hull / Atom
0.086 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
6.35 g/cm3

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

Decomposes To
TiCu
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.000 160.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.000 196.9
BN (mp-984) <0 0 1> <1 1 1> 0.000 16.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 65.6
Au (mp-81) <1 1 0> <1 1 0> 0.002 147.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 114.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.003 94.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 114.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.004 65.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.006 123.1
Ag (mp-124) <1 1 0> <1 1 0> 0.007 147.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.011 66.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 66.3
BN (mp-984) <1 0 1> <1 1 1> 0.011 180.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.012 93.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.018 94.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.024 114.8
Mg (mp-153) <0 0 1> <1 1 1> 0.028 114.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.030 123.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.030 123.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.031 241.1
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.032 114.8
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.035 151.6
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.040 262.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.044 37.9
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.044 196.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.047 236.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.048 53.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.048 120.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.049 65.6
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.050 262.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.056 227.3
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.056 262.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.056 37.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.061 53.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.063 65.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.069 151.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.071 47.4
TiO2 (mp-390) <1 0 0> <1 1 1> 0.074 147.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.077 65.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.078 254.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.079 227.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.079 123.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.081 85.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.084 217.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.084 123.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.088 120.6
C (mp-66) <1 1 0> <1 1 0> 0.092 53.6
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.093 311.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.094 213.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 114 114 0 0 0
114 158 114 0 0 0
114 114 158 0 0 0
0 0 0 70 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
16.4 -6.9 -6.9 0 0 0
-6.9 16.3 -6.8 0 0 0
-6.9 -6.8 16.3 0 0 0
0 0 0 14.3 0 0
0 0 0 0 14.4 0
0 0 0 0 0 14.4
Shear Modulus GV
50 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
1.84
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cu_pv
Final Energy/Atom
-6.0505 eV
Corrected Energy
-12.1009 eV
-12.1009 eV = -12.1009 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103127

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)