material

CaIr2

ID:

mp-570436

DOI:

10.17188/1275701


Tags: Calcium iridium (1/2)

Material Details

Final Magnetic Moment
0.006 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
-0.452 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
12.88 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
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%)

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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 288.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 288.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.004 81.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.004 99.9
C (mp-66) <1 0 0> <1 0 0> 0.007 115.3
C (mp-66) <1 1 0> <1 1 0> 0.007 163.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.009 244.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.009 299.6
C (mp-48) <0 0 1> <1 1 1> 0.010 99.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 99.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.015 99.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.019 163.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.024 163.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.026 57.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.036 163.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.040 288.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.041 163.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.057 230.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.063 288.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.068 299.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.069 299.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.069 299.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.081 163.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.085 115.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.095 163.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.110 288.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.130 244.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.132 288.3
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.144 299.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.183 244.6
BN (mp-984) <1 0 0> <1 0 0> 0.185 57.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.195 115.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.201 230.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.204 163.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.208 230.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.213 288.3
InP (mp-20351) <1 0 0> <1 0 0> 0.235 288.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.265 244.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.268 99.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.272 288.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.279 244.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.279 288.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.283 299.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.301 173.0
Cu (mp-30) <1 1 1> <1 1 1> 0.308 299.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.325 244.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.329 299.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.337 81.5
Al (mp-134) <1 0 0> <1 0 0> 0.349 288.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.354 288.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 134 134 0 0 0
134 220 134 0 0 0
134 134 220 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
8.5 -3.2 -3.2 0 0 0
-3.2 8.5 -3.2 0 0 0
-3.2 -3.2 8.5 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
61 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.35
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: Ca_sv Ir
Final Energy/Atom
-7.0289 eV
Corrected Energy
-42.1732 eV
-42.1732 eV = -42.1732 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108146

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)