material

ZrIr2

ID:

mp-715

DOI:

10.17188/1286659


Tags: Iridium zirconium (2/1)

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
Unknown
Formation Energy / Atom
-0.671 eV

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

Energy Above Hull / Atom
0.082 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
15.36 g/cm3

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

Decomposes To
ZrIr3 + ZrIr
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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.000 287.4
C (mp-66) <1 1 1> <1 1 1> 0.002 287.4
Ni (mp-23) <1 0 0> <1 0 0> 0.002 110.6
Ni (mp-23) <1 1 0> <1 1 0> 0.002 156.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 276.6
Al (mp-134) <1 0 0> <1 0 0> 0.011 276.6
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.022 287.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.026 110.6
Cu (mp-30) <1 0 0> <1 0 0> 0.035 221.3
Cu (mp-30) <1 1 0> <1 1 0> 0.037 312.9
GaN (mp-804) <1 1 0> <1 1 0> 0.042 234.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.048 55.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.048 221.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.048 234.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.070 78.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.072 221.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.115 276.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.145 276.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.163 221.3
Mg (mp-153) <1 0 0> <1 0 0> 0.169 165.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.178 55.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.193 95.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.199 276.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.220 55.3
PbS (mp-21276) <1 1 1> <1 1 0> 0.246 312.9
LaF3 (mp-905) <1 1 0> <1 0 0> 0.248 276.6
GaN (mp-804) <0 0 1> <1 1 0> 0.260 312.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.265 287.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.266 276.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.293 95.8
Mg (mp-153) <1 1 0> <1 1 0> 0.306 234.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.310 234.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.314 287.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.328 156.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.359 276.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.380 312.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.415 221.3
Ag (mp-124) <1 0 0> <1 0 0> 0.434 221.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.468 276.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.469 78.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.475 95.8
C (mp-66) <1 1 0> <1 1 0> 0.517 312.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.554 312.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.580 95.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.613 221.3
InP (mp-20351) <1 1 1> <1 1 0> 0.680 312.9
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.697 287.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.720 110.6
Au (mp-81) <1 0 0> <1 0 0> 0.742 221.3
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.774 331.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
376 181 181 0 0 0
181 376 181 0 0 0
181 181 376 0 0 0
0 0 0 146 0 0
0 0 0 0 146 0
0 0 0 0 0 146
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.3 -1.3 0 0 0
-1.3 3.9 -1.3 0 0 0
-1.3 -1.3 3.9 0 0 0
0 0 0 6.9 0 0
0 0 0 0 6.9 0
0 0 0 0 0 6.9
Shear Modulus GV
127 GPa
Bulk Modulus KV
246 GPa
Shear Modulus GR
122 GPa
Bulk Modulus KR
246 GPa
Shear Modulus GVRH
124 GPa
Bulk Modulus KVRH
246 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Ir
Final Energy/Atom
-9.4321 eV
Corrected Energy
-56.5925 eV
-56.5925 eV = -56.5925 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 104608
  • 104609
  • 641210
  • 641198

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)