material

GaIr

ID:

mp-11388

DOI:

10.17188/1187792


Tags: Gallium iridium (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
-0.382 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
15.17 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
Pm3m [221]
Hall
-P 4 2 3
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]
Au (mp-81) <1 1 1> <1 1 1> 0.000 210.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.000 210.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 121.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.003 224.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.013 262.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.017 210.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.017 121.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.019 211.9
Al (mp-134) <1 1 1> <1 1 1> 0.024 113.6
Mg (mp-153) <0 0 1> <1 1 1> 0.026 113.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.026 238.4
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.027 259.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.033 121.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.045 106.0
Mg (mp-153) <1 1 1> <1 0 0> 0.051 121.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.066 251.7
Ag (mp-124) <1 1 0> <1 1 0> 0.069 145.7
Si (mp-149) <1 1 0> <1 1 0> 0.074 251.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.079 196.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.082 113.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.083 64.9
GaN (mp-804) <1 1 1> <1 0 0> 0.087 121.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.091 113.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.091 159.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.092 113.6
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.101 194.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.110 234.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.112 194.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.113 93.7
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.119 264.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.120 64.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.122 149.9
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.125 259.6
BN (mp-984) <0 0 1> <1 1 1> 0.126 16.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.129 308.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.131 198.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.131 84.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.140 46.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.142 168.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.143 194.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.144 159.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.146 178.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.149 259.6
GaN (mp-804) <1 0 0> <1 1 0> 0.157 119.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.160 308.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.177 198.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.184 65.6
Au (mp-81) <1 1 0> <1 1 0> 0.188 145.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.195 252.9
LaF3 (mp-905) <1 0 0> <1 1 1> 0.198 162.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
321 165 165 -0 0 -0
165 321 165 -0 0 -0
165 165 321 -0 0 -0
-0 -0 -0 62 -0 0
0 0 0 -0 62 -0
-0 -0 -0 0 -0 62
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.6 -1.6 0 0 0
-1.6 4.8 -1.6 0 0 0
-1.6 -1.6 4.8 0 0 0
0 0 0 16.2 0 0
0 0 0 0 16.2 0
0 0 0 0 0 16.2
Shear Modulus GV
68 GPa
Bulk Modulus KV
217 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
217 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
217 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ga_d Ir
Final Energy/Atom
-6.3308 eV
Corrected Energy
-12.6615 eV
-12.6615 eV = -12.6615 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103760

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)