material

Zn3Ir

ID:

mp-865362

DOI:

10.17188/1310667


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
-0.215 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
11.39 g/cm3

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

Decomposes To
Stable
Band Gap
0.304 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
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]
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.001 43.0
Au (mp-81) <1 0 0> <0 0 1> 0.004 69.4
Ag (mp-124) <1 0 0> <0 0 1> 0.006 69.4
Ni (mp-23) <1 0 0> <0 0 1> 0.007 111.1
C (mp-48) <0 0 1> <0 0 1> 0.017 111.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.020 125.0
AlN (mp-661) <1 1 1> <1 1 0> 0.031 86.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.031 277.8
Ni (mp-23) <1 1 0> <1 1 1> 0.035 225.9
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.036 133.7
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.037 334.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.041 55.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.047 125.0
ZnO (mp-2133) <1 1 0> <1 1 1> 0.050 90.3
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.050 167.1
GaN (mp-804) <1 0 1> <1 1 0> 0.050 171.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.053 111.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.062 27.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.064 43.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.064 305.5
Mg (mp-153) <1 0 0> <0 0 1> 0.065 83.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.071 166.7
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.075 200.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.077 236.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.078 121.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.079 243.2
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.081 167.1
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.082 300.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.086 233.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.100 347.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.101 125.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.114 222.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.134 208.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.136 333.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.143 111.1
CdS (mp-672) <1 1 0> <0 0 1> 0.143 250.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.145 333.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.146 138.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.150 222.2
C (mp-48) <1 0 1> <1 0 0> 0.151 60.8
Mg (mp-153) <1 1 0> <1 1 0> 0.153 86.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.155 125.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.156 208.3
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.159 267.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.171 27.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.176 86.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.176 194.4
ZnO (mp-2133) <1 1 1> <0 0 1> 0.179 125.0
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.180 236.1
AlN (mp-661) <1 0 1> <0 0 1> 0.189 194.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 150 108 0 0 0
150 185 108 -0 0 0
108 108 208 0 0 0
0 -0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 115
Compliance Tensor Sij (10-12Pa-1)
16.4 -12 -2.3 0 0 0
-12 16.4 -2.3 0 0 0
-2.3 -2.3 7.2 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 8.7
Shear Modulus GV
62 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
2.23
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Ir
Final Energy/Atom
-3.3854 eV
Corrected Energy
-13.5414 eV
-13.5414 eV = -13.5414 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)