material

TiZn3

ID:

mp-21289

DOI:

10.17188/1196600

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Titanium zinc (1/3)

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
Non-magnetic
Formation Energy / Atom
-0.188 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
6.70 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 80.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 77.1
Ag (mp-124) <1 0 0> <1 0 0> 0.001 138.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.001 61.7
Ag (mp-124) <1 1 0> <1 1 0> 0.002 196.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.002 87.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.002 106.8
Ni (mp-23) <1 0 0> <1 0 0> 0.002 61.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.002 186.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.004 106.8
Au (mp-81) <1 0 0> <1 0 0> 0.005 138.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.006 77.1
Au (mp-81) <1 1 0> <1 1 0> 0.006 196.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.008 231.2
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.009 231.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.009 77.1
CdS (mp-672) <0 0 1> <1 1 1> 0.011 106.8
GaN (mp-804) <1 1 0> <1 1 0> 0.012 87.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.013 174.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.014 30.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.017 77.1
C (mp-48) <1 0 0> <1 1 0> 0.019 174.4
Mg (mp-153) <1 1 0> <1 1 0> 0.024 87.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.025 77.1
GaN (mp-804) <0 0 1> <1 1 1> 0.025 26.7
GaSe (mp-1943) <1 0 1> <1 0 0> 0.025 138.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.026 46.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.027 138.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.029 61.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.032 77.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.034 218.0
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.036 152.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.037 277.5
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.041 154.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.042 53.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.044 61.7
Si (mp-149) <1 1 1> <1 0 0> 0.045 154.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.046 43.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.047 308.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.048 106.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.049 26.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.050 26.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.054 106.8
Mg (mp-153) <1 0 1> <1 0 0> 0.055 262.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.059 43.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.060 231.2
NaCl (mp-22862) <1 1 1> <1 0 0> 0.073 277.5
GaN (mp-804) <1 0 0> <1 1 0> 0.074 152.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.077 30.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.080 283.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 95 95 0 0 0
95 97 95 0 0 0
95 95 97 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
279.6 -138.1 -138.1 0 0 0
-138.1 279.6 -138.1 0 0 0
-138.1 -138.1 279.6 0 0 0
0 0 0 13.4 0 0
0 0 0 0 13.4 0
0 0 0 0 0 13.4
Shear Modulus GV
45 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
72.38
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
DySn3 (mp-570860) 0.0000 0.041 2
TaRh3 (mp-1020) 0.0000 0.000 2
ThRh3 (mp-2509) 0.0000 0.000 2
CrIr3 (mp-12083) 0.0000 0.000 2
Sr3Mg (mp-1094786) 0.0000 0.074 2
Na (mp-974558) 0.0000 0.003 1
Br (mp-998870) 0.0000 0.656 1
Mn (mp-8634) 0.0000 0.075 1
Pb (mp-20483) 0.0000 0.000 1
Cu (mp-30) 0.0000 0.000 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 Zn
Final Energy/Atom
-3.1174 eV
Corrected Energy
-12.4695 eV
-12.4695 eV = -12.4695 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106185
  • 653303
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium zinc (1/3)

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)