material

TiZn2

ID:

mp-30882

DOI:

10.17188/1205235


Tags: Titanium zinc (1/2)

Material Details

Final Magnetic Moment
5.079 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
-0.190 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
6.49 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 67.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 67.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 67.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.003 67.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.009 215.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.010 67.1
BN (mp-984) <0 0 1> <0 0 1> 0.012 201.4
Ag (mp-124) <1 1 1> <0 0 1> 0.015 89.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.019 156.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.020 83.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.021 156.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.024 156.6
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.027 83.1
C (mp-66) <1 0 0> <1 0 1> 0.035 141.5
Si (mp-149) <1 1 1> <0 0 1> 0.038 156.6
AlN (mp-661) <1 0 1> <1 0 0> 0.042 124.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.042 156.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.054 156.6
AlN (mp-661) <1 1 1> <1 1 1> 0.056 226.0
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.057 301.4
Au (mp-81) <1 1 1> <0 0 1> 0.063 89.5
GaP (mp-2490) <1 1 0> <1 1 1> 0.066 301.4
CaCO3 (mp-3953) <1 1 0> <1 1 1> 0.067 150.7
CdS (mp-672) <0 0 1> <0 0 1> 0.071 201.4
C (mp-66) <1 1 1> <0 0 1> 0.073 22.4
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.075 330.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.078 215.8
TiO2 (mp-390) <0 0 1> <1 0 1> 0.081 330.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.081 215.8
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.088 301.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.089 22.4
Cu (mp-30) <1 1 1> <0 0 1> 0.093 22.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.102 89.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.104 67.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.110 201.4
Mg (mp-153) <0 0 1> <0 0 1> 0.111 268.5
BN (mp-984) <1 0 0> <0 0 1> 0.119 156.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.122 67.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.122 166.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.132 268.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.148 332.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.149 330.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.160 215.8
BN (mp-984) <1 1 0> <0 0 1> 0.162 67.1
Cu (mp-30) <1 0 0> <1 0 1> 0.166 141.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.176 83.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.176 143.9
Mg (mp-153) <1 0 1> <1 1 0> 0.179 287.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.182 268.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.191 215.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 60 62 0 0 0
60 197 62 0 0 0
62 62 189 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
6 -1.3 -1.5 0 0 0
-1.3 6 -1.5 0 0 0
-1.5 -1.5 6.3 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 14.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Zn
Final Energy/Atom
-3.6709 eV
Corrected Energy
-44.0507 eV
-44.0507 eV = -44.0507 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106184

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)