material

TiZnN2

ID:

mp-1016108

DOI:

10.17188/1340058


Tags: {Ti,Zr,Hf}-Zn-N piezoelectricity study

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
NM
Formation Energy / Atom
-1.035 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
4.77 g/cm3

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

Decomposes To
Stable
Band Gap
2.342 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.000 112.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.002 37.5
TePb (mp-19717) <1 0 0> <0 1 0> 0.005 172.7
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.005 137.1
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.007 172.7
Al (mp-134) <1 1 1> <1 0 0> 0.009 112.6
InAs (mp-20305) <1 0 0> <0 1 1> 0.012 228.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.013 119.6
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.018 228.4
Si (mp-149) <1 1 0> <1 1 0> 0.018 255.1
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.021 172.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.022 255.1
Mg (mp-153) <1 1 0> <0 1 0> 0.025 172.7
Ni (mp-23) <1 1 1> <1 0 0> 0.028 150.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.031 255.1
InAs (mp-20305) <1 1 1> <1 0 0> 0.038 262.8
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.039 48.0
C (mp-48) <1 0 0> <1 1 0> 0.040 153.0
SiC (mp-8062) <1 0 0> <0 1 1> 0.042 228.4
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.042 172.7
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.047 276.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.047 239.2
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.048 137.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.049 102.0
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.050 262.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.050 255.1
BN (mp-984) <1 1 1> <0 1 1> 0.052 137.1
PbS (mp-21276) <1 0 0> <1 0 1> 0.053 144.0
C (mp-66) <1 0 0> <1 0 1> 0.054 192.0
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.061 192.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.064 177.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.065 177.4
BN (mp-984) <0 0 1> <1 1 0> 0.070 153.0
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.071 236.5
Ni (mp-23) <1 0 0> <0 1 1> 0.071 182.8
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.078 138.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.078 144.0
MgO (mp-1265) <1 0 0> <1 0 1> 0.082 144.0
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.089 192.0
Ge (mp-32) <1 1 0> <1 0 0> 0.092 187.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.097 187.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.099 255.1
GaSb (mp-1156) <1 1 0> <0 1 1> 0.100 274.1
PbSe (mp-2201) <1 1 0> <0 1 1> 0.100 274.1
Au (mp-81) <1 1 0> <1 1 1> 0.101 295.7
ZnO (mp-2133) <1 0 0> <0 1 0> 0.103 34.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.104 187.7
ZnO (mp-2133) <1 1 0> <0 0 1> 0.107 29.9
Mg (mp-153) <0 0 1> <1 1 1> 0.110 177.4
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.113 187.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
238 125 113 0 0 0
125 230 118 0 0 0
113 118 213 0 0 0
0 0 0 57 0 0
0 0 0 0 53 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.5 -2.1 0 0 0
-2.5 7 -2.6 0 0 0
-2.1 -2.6 7.2 0 0 0
0 0 0 17.6 0 0
0 0 0 0 19 0
0 0 0 0 0 17.1
Shear Modulus GV
55 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.35955 -0.22434 0.98375 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.07115 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.84 0.00 0.00
0.00 7.66 0.00
0.00 0.00 8.27
Dielectric Tensor εij (total)
15.17 0.00 0.00
0.00 14.42 0.00
0.00 0.00 17.97
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.92
Polycrystalline dielectric constant εpoly
(total)
15.86
Refractive Index n
2.81
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAlSe2 (mp-7117) 0.1561 0.000 3
LiGaO2 (mp-5854) 0.0498 0.000 3
LiGaS2 (mp-3647) 0.1449 0.000 3
LiSn2N3 (mp-1029294) 0.1480 0.070 3
Zn2MoN3 (mp-1029269) 0.1656 0.000 3
Li16V3Ga13O32 (mp-775681) 0.0676 0.030 4
Li4Fe3NiO8 (mp-771673) 0.0807 0.047 4
Li4FeCo3O8 (mp-773339) 0.0787 0.103 4
Li12CrGa11O24 (mp-770660) 0.0790 0.033 4
Li4VGa3O8 (mp-772233) 0.0655 0.039 4
MgO (mp-775808) 0.2186 0.086 2
FeO (mp-781777) 0.2022 0.085 2
CoO (mp-561373) 0.2537 0.007 2
AlN (mp-661) 0.2556 0.000 2
CoO (mp-19128) 0.2532 0.007 2
Ge (mp-1007760) 0.3251 0.020 1
Si (mp-165) 0.3268 0.011 1
C (mp-47) 0.3296 0.160 1
Ge (mp-1091415) 0.3445 0.022 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 N
Final Energy/Atom
-7.3038 eV
Corrected Energy
-116.8604 eV
-116.8604 eV = -116.8604 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • {Ti,Zr,Hf}-Zn-N piezoelectricity study

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)