material

TiCu3

ID:

mp-12546

DOI:

10.17188/1188972


Tags: Copper titanium (3/1)

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
Unknown
Formation Energy / Atom
-0.090 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
7.65 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.013 122.8
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.023 93.5
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.025 301.8
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.030 167.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.032 134.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.032 216.4
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.034 268.3
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.035 134.1
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.041 70.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.041 114.5
GaN (mp-804) <1 0 1> <1 1 0> 0.045 134.1
TiO2 (mp-390) <1 1 0> <0 1 0> 0.047 210.4
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.049 150.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.055 115.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.055 120.2
TiO2 (mp-390) <0 0 1> <0 1 0> 0.056 116.9
C (mp-48) <0 0 1> <0 0 1> 0.060 95.4
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.064 153.5
C (mp-48) <1 1 0> <0 0 1> 0.075 133.6
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.077 100.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.078 210.4
CdTe (mp-406) <1 1 1> <1 1 0> 0.081 301.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.091 216.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.093 93.5
InSb (mp-20012) <1 1 1> <1 1 0> 0.096 301.8
SiC (mp-8062) <1 1 1> <0 1 0> 0.101 233.8
TePb (mp-19717) <1 1 1> <1 1 0> 0.102 301.8
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.102 120.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.105 33.5
Ge (mp-32) <1 1 0> <1 1 0> 0.107 234.7
BN (mp-984) <1 1 0> <0 0 1> 0.107 133.6
AlN (mp-661) <0 0 1> <1 1 0> 0.110 33.5
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.110 234.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.113 33.5
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.114 271.6
SiC (mp-7631) <1 1 0> <0 1 0> 0.114 163.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.115 234.7
Cu (mp-30) <1 1 1> <0 0 1> 0.118 114.5
SiC (mp-11714) <1 1 0> <0 1 0> 0.122 163.6
Ag (mp-124) <1 0 0> <1 1 1> 0.126 154.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.133 234.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.138 133.6
AlN (mp-661) <1 1 0> <1 1 0> 0.156 134.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.165 229.0
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.166 163.6
C (mp-48) <1 0 0> <1 0 1> 0.166 214.9
SiC (mp-7631) <1 1 1> <0 1 0> 0.177 163.6
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.178 214.9
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.188 140.3
MgO (mp-1265) <1 0 0> <0 1 1> 0.195 90.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
227 127 71 0 0 0
127 203 86 0 0 0
71 86 259 0 0 0
0 0 0 46 0 0
0 0 0 0 34 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
6.8 -4.1 -0.5 0 0 0
-4.1 8.2 -1.6 0 0 0
-0.5 -1.6 4.5 0 0 0
0 0 0 21.5 0 0
0 0 0 0 29.4 0
0 0 0 0 0 18
Shear Modulus GV
54 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cu_pv
Final Energy/Atom
-5.1386 eV
Corrected Energy
-41.1088 eV
-41.1088 eV = -41.1088 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107712
  • 600128

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)