material

ZrIr3

ID:

mp-1438

DOI:

10.17188/1190641


Tags: Iridium zirconium (3/1)

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
-0.706 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
17.49 g/cm3

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

Decomposes To
Stable
Band Gap
0.058 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 1> 0.000 110.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.006 192.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.012 270.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.021 63.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.021 247.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.030 67.5
C (mp-66) <1 0 0> <1 0 0> 0.031 63.6
C (mp-48) <0 0 1> <1 1 1> 0.042 110.2
Cu (mp-30) <1 1 0> <1 1 0> 0.046 202.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.068 63.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.070 79.5
BN (mp-984) <1 0 1> <1 1 0> 0.071 179.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.080 15.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.082 143.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.088 202.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.092 159.0
InP (mp-20351) <1 0 0> <1 0 0> 0.099 143.1
InP (mp-20351) <1 1 0> <1 1 0> 0.107 202.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.130 63.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.184 206.7
Te2W (mp-22693) <0 1 0> <1 1 0> 0.194 269.8
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.200 165.2
CdS (mp-672) <1 0 0> <1 1 0> 0.220 202.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.226 190.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.232 89.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.248 143.1
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.249 330.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.267 202.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.272 247.3
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.316 292.3
TiO2 (mp-390) <1 0 0> <1 1 1> 0.344 110.2
CdS (mp-672) <1 1 0> <1 1 0> 0.358 202.4
C (mp-48) <1 1 0> <1 0 0> 0.380 270.3
BN (mp-984) <1 1 0> <1 0 0> 0.381 333.9
CdS (mp-672) <1 1 1> <1 0 0> 0.423 206.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.447 269.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.459 179.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.470 143.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.476 157.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.485 254.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.494 238.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.507 202.4
C (mp-66) <1 1 0> <1 1 0> 0.508 202.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.524 31.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.538 359.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.542 318.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.565 45.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.573 254.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.584 202.4
TiO2 (mp-390) <1 0 1> <1 1 0> 0.585 359.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
406 198 198 0 0 0
198 406 198 0 0 0
198 198 406 0 0 0
0 0 0 198 0 0
0 0 0 0 198 0
0 0 0 0 0 198
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.2 -1.2 0 0 0
-1.2 3.6 -1.2 0 0 0
-1.2 -1.2 3.6 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Shear Modulus GV
161 GPa
Bulk Modulus KV
267 GPa
Shear Modulus GR
145 GPa
Bulk Modulus KR
267 GPa
Shear Modulus GVRH
153 GPa
Bulk Modulus KVRH
267 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Ir
Final Energy/Atom
-9.4929 eV
Corrected Energy
-37.9714 eV
-37.9714 eV = -37.9714 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104610
  • 641206

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)