material

Ti3Cu4

ID:

mp-2643

DOI:

10.17188/1201170


Tags: High pressure experimental phase Copper titanium (4/3)

Material Details

Final Magnetic Moment
0.386 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
-0.126 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
6.75 g/cm3

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

Decomposes To
Stable
Band Gap
0.004 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
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.000 157.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.000 246.4
Ni (mp-23) <1 0 0> <0 0 1> 0.001 49.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.001 39.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.005 128.1
C (mp-48) <1 0 0> <1 0 0> 0.007 249.4
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.014 138.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.015 157.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.025 88.7
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.030 305.5
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.036 206.9
BN (mp-984) <1 0 0> <1 0 0> 0.037 311.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.037 187.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.038 176.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.038 88.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.041 128.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.041 98.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.052 88.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.053 246.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.057 275.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.062 197.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.065 206.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.066 118.3
Cu (mp-30) <1 1 0> <0 0 1> 0.068 275.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.069 315.3
Cu (mp-30) <1 1 1> <0 0 1> 0.071 157.7
AlN (mp-661) <1 0 0> <1 0 0> 0.073 62.4
PbSe (mp-2201) <1 1 0> <0 0 1> 0.073 275.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.080 187.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.082 138.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.083 128.1
GaSb (mp-1156) <1 1 0> <0 0 1> 0.096 275.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.099 128.1
Te2W (mp-22693) <1 0 0> <0 0 1> 0.107 98.5
Al (mp-134) <1 1 0> <0 0 1> 0.110 256.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.120 275.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.122 62.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.122 315.3
ZnO (mp-2133) <1 1 0> <0 0 1> 0.126 305.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.135 256.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.136 275.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.143 344.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.144 246.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.154 256.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.157 78.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.159 177.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.167 256.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.169 39.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.171 187.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.173 108.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 120 102 0 0 0
120 170 102 0 0 0
102 102 207 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
12.7 -7.4 -2.6 0 0 0
-7.4 12.7 -2.6 0 0 0
-2.6 -2.6 7.4 0 0 0
0 0 0 12.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 9.3
Shear Modulus GV
69 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
1.50
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeAs (mp-1008927) 0.4586 0.293 3
LiFeP (mp-1008925) 0.7295 0.309 3
Ti2Cu3 (mp-622570) 0.1331 0.003 2
Ti3Pd5 (mp-570199) 0.5189 0.001 2
Al3Os2 (mp-16521) 0.5558 0.016 2
U2Mo (mp-30789) 0.5383 0.086 2
Ti3Pd5 (mp-1080070) 0.3984 0.318 2
Zr (mp-1077723) 0.7233 0.020 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cu_pv
Final Energy/Atom
-5.8527 eV
Corrected Energy
-40.9688 eV
-40.9688 eV = -40.9688 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103134
  • 629390
  • 629406
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper titanium (4/3)

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)