material

TiZn3

ID:

mp-21289

DOI:

10.17188/1196600

Warnings: [?]
  1. Volume change > 20.0%

Tags: 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
Unknown
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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Zn
Final Energy/Atom
-3.1169 eV
Corrected Energy
-12.4675 eV
-12.4675 eV = -12.4675 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106185
  • 653303

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)