material

Ti2Cu3

ID:

mp-30599

DOI:

10.17188/1204986


Tags: Copper titanium (3/2)

Material Details

Final Magnetic Moment
0.923 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
-0.076 eV

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

Energy Above Hull / Atom
0.044 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
6.84 g/cm3

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

Decomposes To
Ti3Cu4 + TiCu3
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%)

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]
AlN (mp-661) <1 0 0> <0 0 1> 0.000 78.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.002 88.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.005 221.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.005 156.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.006 88.3
Ni (mp-23) <1 0 0> <0 0 1> 0.008 49.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.010 127.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.010 245.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.012 88.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.012 206.0
InP (mp-20351) <1 0 0> <0 0 1> 0.014 176.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.016 156.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.023 39.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.024 196.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.024 206.0
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.026 125.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.028 127.5
CdSe (mp-2691) <1 1 0> <1 0 1> 0.038 272.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.040 127.5
AlN (mp-661) <1 0 1> <0 0 1> 0.041 107.9
GaSb (mp-1156) <1 1 0> <1 0 1> 0.045 272.7
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.051 304.1
Te2W (mp-22693) <1 0 0> <0 0 1> 0.052 98.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.053 137.3
PbSe (mp-2201) <1 1 0> <1 0 1> 0.061 272.7
Al (mp-134) <1 1 0> <0 0 1> 0.062 255.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.067 245.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.070 304.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.072 310.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.074 137.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.084 39.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.088 186.4
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.091 318.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.091 186.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.094 98.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.095 255.0
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.096 90.9
AlN (mp-661) <0 0 1> <0 0 1> 0.099 68.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.101 215.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.103 343.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.105 29.4
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.106 310.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.106 313.9
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.106 196.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.107 245.2
Cu (mp-30) <1 1 1> <0 0 1> 0.115 156.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.115 274.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.121 125.5
C (mp-48) <0 0 1> <0 0 1> 0.121 196.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.122 39.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 124 113 0 0 0
124 156 113 0 0 0
113 113 176 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
19.3 -11.9 -4.8 0 0 0
-11.9 19.3 -4.8 0 0 0
-4.8 -4.8 11.8 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 9.7
Shear Modulus GV
59 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
2.83
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cu_pv
Final Energy/Atom
-5.6947 eV
Corrected Energy
-28.4735 eV
-28.4735 eV = -28.4735 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103132

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)