material

TiZn16
ID:

mp-2327
DOI:

10.17188/1199381

Tags: High pressure experimental phase Titanium zinc (1/16)

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
-0.050 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
7.01 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.005 126.4
Si (mp-149) <1 1 0> <0 1 1> 0.006 126.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.027 266.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.027 266.3
BN (mp-984) <1 1 0> <0 0 1> 0.028 266.3
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.034 252.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.041 134.5
C (mp-48) <1 1 0> <0 0 1> 0.047 266.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.048 134.5
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.077 126.4
Ge (mp-32) <1 0 0> <1 0 0> 0.084 134.5
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.115 252.8
GaP (mp-2490) <1 1 0> <0 1 1> 0.129 126.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.131 266.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.137 134.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.141 134.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.152 134.5
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.153 252.8
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.153 269.9
BN (mp-984) <1 0 1> <0 0 1> 0.158 266.3
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.161 252.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.166 266.3
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.169 252.8
BN (mp-984) <1 0 0> <0 0 1> 0.177 177.6
GaN (mp-804) <1 0 0> <0 1 1> 0.179 252.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.179 134.5
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.187 179.9
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.188 126.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.190 88.8
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.191 269.9
C (mp-48) <1 0 0> <0 1 1> 0.201 252.8
GaN (mp-804) <1 0 1> <0 1 0> 0.208 269.9
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.215 252.8
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.250 126.4
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.266 252.8
GaSe (mp-1943) <1 0 0> <0 0 1> 0.270 266.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.288 266.3
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.333 126.4
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.335 266.3
Mg (mp-153) <1 0 0> <0 1 1> 0.352 252.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.462 177.6
SiC (mp-7631) <1 1 0> <0 1 1> 0.504 252.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.521 266.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.553 266.3
CsI (mp-614603) <1 1 0> <0 1 1> 0.560 252.8
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.722 161.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.763 177.6
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.792 266.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.812 266.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 1.092 177.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
97 63 65 0 0 0
63 118 68 0 0 0
65 68 107 0 0 0
0 0 0 40 0 0
0 0 0 0 29 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
19.7 -5.7 -8.4 0 0 0
-5.7 15 -6 0 0 0
-8.4 -6 18.3 0 0 0
0 0 0 24.9 0 0
0 0 0 0 34.9 0
0 0 0 0 0 29
Shear Modulus GV
29 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbZn16 (mp-640041) 0.0786 0.004 2
ZrZn16 (mp-1016109) 0.0760 0.000 2
HfZn16 (mp-1016106) 0.0690 0.000 2
Li11Ge6 (mp-29631) 0.7127 0.006 2
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
-1.7127 eV
Corrected Energy
-58.2313 eV
-58.2313 eV = -58.2313 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106186
  • 150123
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium zinc (1/16)

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)