material

Ti2Cd

ID:

mp-30501

DOI:

10.17188/1204907


Tags: Cadmium 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
-0.068 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
6.22 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%)

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]
KCl (mp-23193) <1 0 0> <0 0 1> 0.003 41.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.003 114.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.005 229.6
Cu (mp-30) <1 0 0> <0 0 1> 0.006 65.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.008 155.8
Mg (mp-153) <1 0 1> <0 0 1> 0.009 188.6
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.014 98.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.015 106.6
Al (mp-134) <1 0 0> <0 0 1> 0.016 16.4
Al (mp-134) <1 1 0> <0 0 1> 0.019 114.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.019 32.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.019 131.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.020 229.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.020 77.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.022 131.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.035 229.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.043 32.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.047 65.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.048 196.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.050 155.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.052 155.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.052 16.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.062 286.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.063 245.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.065 98.4
Al (mp-134) <1 1 1> <0 0 1> 0.065 196.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.082 262.3
C (mp-48) <1 0 1> <1 1 0> 0.085 219.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.087 319.7
CsI (mp-614603) <1 1 0> <0 0 1> 0.090 262.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.090 295.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.091 254.1
Si (mp-149) <1 1 0> <0 0 1> 0.092 295.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.093 32.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.101 303.3
Ge (mp-32) <1 0 0> <0 0 1> 0.102 32.8
Ni (mp-23) <1 1 1> <0 0 1> 0.103 172.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.104 147.6
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.106 213.2
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.107 166.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.108 73.8
C (mp-48) <1 1 1> <0 0 1> 0.111 205.0
Mg (mp-153) <1 1 0> <0 0 1> 0.111 262.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.112 229.6
Si (mp-149) <1 0 0> <0 0 1> 0.112 147.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.116 262.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.118 278.7
GaN (mp-804) <1 0 1> <0 0 1> 0.119 188.6
Mg (mp-153) <1 0 0> <1 1 0> 0.123 164.8
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.130 310.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 32 63 0 0 0
32 186 63 0 0 0
63 63 137 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
6.3 -0.2 -2.8 0 0 0
-0.2 6.3 -2.8 0 0 0
-2.8 -2.8 9.9 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 223
Shear Modulus GV
49 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
9.32
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
86
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cd
Final Energy/Atom
-5.6384 eV
Corrected Energy
-16.9151 eV
-16.9151 eV = -16.9151 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102077

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)