material

Ti2Cu3

ID:

mp-622570

DOI:

10.17188/1278141


Tags: Copper titanium (3/2)

Material Details

Final Magnetic Moment
0.554 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.112 eV

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

Energy Above Hull / Atom
0.009 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
6.87 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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]
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.000 138.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.003 124.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.006 39.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.007 128.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.008 188.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.010 99.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.011 158.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.017 277.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.018 247.5
Ni (mp-23) <1 0 0> <0 0 1> 0.020 49.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.023 306.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.023 316.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.025 247.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.027 118.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.029 128.7
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.039 124.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.048 158.4
AlN (mp-661) <1 0 0> <0 0 1> 0.053 79.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.054 316.8
Cu (mp-30) <1 1 1> <0 0 1> 0.054 158.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.062 220.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.063 220.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.066 138.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.070 188.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.075 89.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.077 79.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.078 178.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.078 220.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.080 366.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.082 188.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.082 277.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.083 308.0
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.088 207.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.093 257.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.096 128.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.097 89.1
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.101 124.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.104 138.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.106 128.7
Te2W (mp-22693) <1 0 1> <0 0 1> 0.106 99.0
Cu (mp-30) <1 1 0> <1 0 0> 0.110 220.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.112 257.4
AlN (mp-661) <1 1 0> <0 0 1> 0.112 188.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.113 207.9
Mg (mp-153) <1 0 0> <0 0 1> 0.114 49.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.114 346.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.118 89.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.119 158.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.119 346.5
Mg (mp-153) <0 0 1> <0 0 1> 0.121 69.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
164 128 100 0 0 0
128 164 100 0 0 0
100 100 216 0 0 0
0 0 0 80 0 0
0 0 0 0 80 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
16.4 -11.3 -2.3 0 0 0
-11.3 16.4 -2.3 0 0 0
-2.3 -2.3 6.8 0 0 0
0 0 0 12.4 0 0
0 0 0 0 12.4 0
0 0 0 0 0 8.7
Shear Modulus GV
70 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
2.49
Poisson's Ratio
0.31

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
-5.7301 eV
Corrected Energy
-57.3006 eV
-57.3006 eV = -57.3006 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103133

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)