material

Ti2ZnN

ID:

mp-1014227

DOI:

10.17188/1337303


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

Material Details

Final Magnetic Moment
0.008 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
-1.155 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
5.65 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 0.005 125.3
LaF3 (mp-905) <1 1 1> <1 0 0> 0.009 206.8
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.015 225.5
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.027 338.2
Si (mp-149) <1 1 0> <0 1 0> 0.027 338.2
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.027 137.8
InP (mp-20351) <1 1 0> <0 1 0> 0.029 50.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 1 0> 0.029 150.3
NaCl (mp-22862) <1 1 0> <0 1 0> 0.030 137.8
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.032 256.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.039 98.2
Al (mp-134) <1 1 0> <0 1 0> 0.046 137.8
WS2 (mp-224) <1 0 1> <0 1 0> 0.064 325.7
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.083 50.1
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.084 338.2
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.090 137.8
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.091 213.0
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.096 112.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.097 100.2
Te2W (mp-22693) <1 1 0> <0 1 0> 0.109 112.7
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.118 137.8
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.119 275.6
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.123 200.4
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.125 263.1
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.143 213.0
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.150 253.9
Ag (mp-124) <1 1 1> <0 1 0> 0.152 150.3
Au (mp-81) <1 1 1> <0 1 0> 0.153 150.3
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.160 84.6
ZnO (mp-2133) <1 1 1> <1 1 1> 0.161 256.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.162 98.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.179 250.5
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.182 213.0
Ag (mp-124) <1 0 0> <1 0 0> 0.191 68.9
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.195 200.4
GaP (mp-2490) <1 1 0> <0 1 0> 0.201 338.2
C (mp-48) <1 1 1> <1 1 1> 0.205 171.1
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.214 137.8
Cu (mp-30) <1 1 0> <0 1 0> 0.219 37.6
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.223 213.0
Au (mp-81) <1 0 0> <1 0 0> 0.228 68.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.228 137.8
InSb (mp-20012) <1 0 0> <0 1 0> 0.232 313.2
C (mp-48) <0 0 1> <0 1 0> 0.236 62.6
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.249 187.9
AlN (mp-661) <1 0 1> <0 1 0> 0.257 87.7
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.259 338.2
CdTe (mp-406) <1 0 0> <0 1 0> 0.267 313.2
Au (mp-81) <1 1 0> <0 1 0> 0.277 25.1
PbS (mp-21276) <1 1 0> <0 1 0> 0.279 50.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
352 72 75 0 0 0
72 252 71 0 0 0
75 71 316 -0 0 0
0 0 -0 91 0 0
0 0 0 0 99 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.7 -0.6 0 0 0
-0.7 4.4 -0.8 0 0 0
-0.6 -0.8 3.5 0 0 0
0 0 0 11 0 0
0 0 0 0 10.1 0
0 0 0 0 0 10.7
Shear Modulus GV
104 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2AuN (mp-29175) 0.5112 0.000 3
Ca2InN (mp-510086) 0.5767 0.000 3
Sr2AuN (mp-30317) 0.5667 0.016 3
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
-7.4095 eV
Corrected Energy
-59.2758 eV
-59.2758 eV = -59.2758 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)