material

Ti3Zn

ID:

mp-866186

DOI:

10.17188/1311439


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
-0.091 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.022 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
5.35 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ti + Ti2Zn
Band Gap
0.048 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 182.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.003 145.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.003 205.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 145.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 205.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.006 32.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.007 45.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.012 209.9
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.016 296.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.017 28.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.018 167.8
C (mp-48) <0 0 1> <1 1 1> 0.019 83.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.024 195.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.025 16.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.026 22.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.026 28.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.029 64.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.041 145.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.042 16.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.042 205.5
BN (mp-984) <1 0 1> <1 1 0> 0.052 182.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.055 129.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.057 322.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.063 91.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.063 251.2
Cu (mp-30) <1 1 0> <1 1 0> 0.066 205.5
Al (mp-134) <1 0 0> <1 0 0> 0.067 16.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.070 209.9
Si (mp-149) <1 1 0> <1 1 0> 0.070 251.2
Al (mp-134) <1 1 0> <1 1 0> 0.070 22.8
Al (mp-134) <1 1 1> <1 1 1> 0.071 28.0
C (mp-66) <1 0 0> <1 0 0> 0.074 64.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.080 114.2
Cu (mp-30) <1 0 0> <1 0 0> 0.098 64.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.100 45.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.110 80.7
TiO2 (mp-390) <1 0 0> <1 1 1> 0.114 111.9
CdS (mp-672) <1 1 1> <1 0 0> 0.115 209.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.121 242.2
BN (mp-984) <1 0 0> <1 0 0> 0.127 96.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.134 195.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.135 195.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.141 242.2
AlN (mp-661) <0 0 1> <1 1 1> 0.149 111.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.156 195.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.157 45.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.158 111.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.162 64.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.163 68.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.168 251.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 82 82 0 0 0
82 168 82 0 0 0
82 82 168 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.8 -2.8 0 0 0
-2.8 8.7 -2.8 0 0 0
-2.8 -2.8 8.7 0 0 0
0 0 0 15.9 0 0
0 0 0 0 15.9 0
0 0 0 0 0 15.9
Shear Modulus GV
55 GPa
Bulk Modulus KV
111 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
111 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Zn
Final Energy/Atom
-6.3329 eV
Corrected Energy
-25.3314 eV
-25.3314 eV = -25.3314 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)