material

As3Ir

ID:

mp-540912

DOI:

10.17188/1264862


Tags: Iridium arsenide (1/3)

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
-0.420 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
8.72 g/cm3

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

Decomposes To
Stable
Band Gap
0.787 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
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]
Ni (mp-23) <1 1 0> <1 1 0> 0.001 104.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.016 295.6
Ag (mp-124) <1 0 0> <1 0 0> 0.019 295.6
Al (mp-134) <1 1 0> <1 1 0> 0.042 209.0
Al (mp-134) <1 0 0> <1 0 0> 0.042 147.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.046 295.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.107 209.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.109 147.8
Ge (mp-32) <1 0 0> <1 0 0> 0.126 295.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.128 147.8
Si (mp-149) <1 0 0> <1 0 0> 0.139 147.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.182 295.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.191 104.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.204 128.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.205 295.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.205 104.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.207 209.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.209 73.9
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.214 256.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.233 209.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.237 147.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.286 221.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.357 128.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.359 104.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.366 73.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.396 209.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.585 104.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.597 73.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.597 147.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.660 147.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.757 295.6
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.762 209.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.778 221.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.803 221.7
C (mp-66) <1 1 1> <1 0 0> 0.836 221.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.837 221.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.859 147.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 1.030 221.7
InAs (mp-20305) <1 1 0> <1 1 0> 1.139 104.5
InAs (mp-20305) <1 0 0> <1 0 0> 1.162 73.9
GaTe (mp-542812) <1 0 1> <1 0 0> 1.210 295.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 1.212 295.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 1.215 104.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 1.239 73.9
Te2W (mp-22693) <0 1 1> <1 0 0> 1.367 295.6
InP (mp-20351) <1 1 0> <1 1 0> 1.524 104.5
InP (mp-20351) <1 0 0> <1 0 0> 1.554 73.9
ZnO (mp-2133) <1 1 1> <1 0 0> 1.609 295.6
Au (mp-81) <1 0 0> <1 1 0> 1.892 104.5
CdSe (mp-2691) <1 1 0> <1 1 0> 1.946 104.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 69 69 0 0 0
69 251 69 0 0 0
69 69 251 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
4.5 -1 -1 0 0 0
-1 4.5 -1 0 0 0
-1 -1 4.5 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
84 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: Ir As
Final Energy/Atom
-6.1305 eV
Corrected Energy
-98.0876 eV
-98.0876 eV = -98.0876 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15457
  • 34046
  • 610737

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)