material

LiIr

ID:

mp-279

DOI:

10.17188/1202062


Tags: Iridium lithium (1/1)

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
-0.212 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
12.14 g/cm3

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

Decomposes To
Stable
Band Gap
0.015 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal
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]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 154.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.001 163.1
C (mp-66) <1 1 1> <0 0 1> 0.005 154.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.008 176.5
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.008 191.7
GaN (mp-804) <0 0 1> <0 0 1> 0.010 80.4
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.010 213.0
CdS (mp-672) <1 1 0> <1 0 1> 0.015 199.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.021 247.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.026 154.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.029 160.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.029 92.8
Si (mp-149) <1 1 1> <0 0 1> 0.031 154.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.032 247.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.032 80.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.035 24.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.040 176.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.042 24.7
SiC (mp-7631) <1 0 1> <1 1 1> 0.044 191.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.045 81.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.046 183.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.047 74.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.048 163.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.049 101.9
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.051 142.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.052 163.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.062 98.9
BaF2 (mp-1029) <1 1 1> <1 1 0> 0.073 203.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.073 117.7
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.075 199.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.077 163.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.078 55.7
AlN (mp-661) <1 0 0> <1 0 1> 0.085 93.1
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.087 255.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.091 176.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.093 101.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.098 163.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.103 176.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.105 176.5
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.105 122.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.110 216.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.111 141.2
CdS (mp-672) <1 1 1> <0 0 1> 0.115 259.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.125 247.2
BN (mp-984) <1 1 0> <1 1 0> 0.128 101.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.133 163.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.135 223.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.143 176.5
Ag (mp-124) <1 0 0> <1 1 1> 0.149 85.2
SiC (mp-7631) <1 1 1> <0 0 1> 0.153 247.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
388 170 24 0 0 0
170 388 24 0 0 0
24 24 207 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
3.2 -1.4 -0.2 0 0 0
-1.4 3.2 -0.2 0 0 0
-0.2 -0.2 4.9 0 0 0
0 0 0 39.5 0 0
0 0 0 0 39.5 0
0 0 0 0 0 9.2
Shear Modulus GV
83 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
3.97
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ir
Final Energy/Atom
-5.5992 eV
Corrected Energy
-11.1985 eV
-11.1985 eV = -11.1985 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 659856
  • 104487

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)