material

Ti2Cu

ID:

mp-742

DOI:

10.17188/1287957


Tags: Copper titanium (1/2) Copper titanium (1:2)

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
-0.118 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
5.72 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 77.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 77.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.004 77.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.005 43.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.006 249.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.010 240.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.014 111.8
SiC (mp-11714) <1 1 1> <1 0 0> 0.015 220.7
CsI (mp-614603) <1 1 0> <1 0 1> 0.016 261.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.022 126.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.026 346.8
Ag (mp-124) <1 0 0> <0 0 1> 0.027 17.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.028 43.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.028 292.4
SiC (mp-8062) <1 1 1> <1 1 0> 0.029 133.7
Cu (mp-30) <1 1 1> <0 0 1> 0.039 180.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.041 133.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.042 44.6
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.044 196.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.046 232.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.047 133.7
C (mp-48) <1 1 0> <0 0 1> 0.049 266.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.049 77.4
Ni (mp-23) <1 0 0> <0 0 1> 0.056 111.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.056 249.4
GaN (mp-804) <1 1 1> <0 0 1> 0.059 275.2
GaTe (mp-542812) <1 0 1> <0 0 1> 0.063 292.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.064 45.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.067 215.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.076 275.2
C (mp-48) <0 0 1> <0 0 1> 0.077 94.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.086 77.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.086 220.7
Au (mp-81) <1 0 0> <0 0 1> 0.089 17.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.094 215.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.095 157.6
BN (mp-984) <1 1 0> <0 0 1> 0.098 232.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.103 77.4
WS2 (mp-224) <1 1 1> <1 1 0> 0.106 312.1
Mg (mp-153) <1 0 1> <1 0 1> 0.116 130.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.127 111.8
AlN (mp-661) <0 0 1> <1 1 0> 0.131 133.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.136 180.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.137 77.4
CdS (mp-672) <1 0 0> <0 0 1> 0.143 86.0
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.145 130.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.146 68.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.152 206.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.155 249.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.156 133.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 75 108 -0 0 0
75 196 108 -0 0 0
108 108 159 0 0 0
-0 -0 0 85 0 0
0 0 0 0 85 -0
0 0 0 0 -0 46
Compliance Tensor Sij (10-12Pa-1)
8.1 -0.1 -5.4 0 0 0
-0.1 8.1 -5.4 0 0 0
-5.4 -5.4 13.6 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 21.9
Shear Modulus GV
60 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cu_pv
Final Energy/Atom
-6.7494 eV
Corrected Energy
-20.2483 eV
-20.2483 eV = -20.2483 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 629404
  • 600074
  • 629388
  • 629394
  • 15807

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)