material

IrSe2

ID:

mp-1361

DOI:

10.17188/1189687


Tags: Iridium selenide (1/2) Iridium(IV) selenide

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
-0.332 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
9.54 g/cm3

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

Decomposes To
Stable
Band Gap
0.050 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
MgO (mp-1265) <1 1 0> <1 0 0> 0.001 128.0
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.004 151.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.011 252.2
ZnO (mp-2133) <1 1 0> <0 1 0> 0.014 242.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.014 91.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.018 229.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.021 298.0
ZnO (mp-2133) <1 1 1> <0 1 1> 0.026 252.4
Ge (mp-32) <1 0 0> <0 0 1> 0.027 298.0
GaN (mp-804) <0 0 1> <0 0 1> 0.027 252.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.032 298.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.041 343.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.059 153.2
AlN (mp-661) <0 0 1> <0 0 1> 0.060 229.2
TePb (mp-19717) <1 1 0> <0 1 0> 0.060 242.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.073 229.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.085 137.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.088 206.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.089 229.2
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.094 151.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.105 183.4
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.112 252.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.114 229.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.130 206.3
BN (mp-984) <1 0 1> <0 0 1> 0.155 183.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.156 114.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.184 275.1
Ni (mp-23) <1 0 0> <0 0 1> 0.193 343.8
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.215 252.4
BN (mp-984) <0 0 1> <0 0 1> 0.221 183.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.224 183.4
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.255 252.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.256 320.9
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.259 242.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.268 275.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.278 343.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.283 252.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.307 183.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.315 298.0
TiO2 (mp-390) <1 0 1> <0 1 0> 0.318 80.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.320 160.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.335 366.8
GaSe (mp-1943) <1 0 0> <0 0 1> 0.336 68.8
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.338 252.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.369 151.5
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.375 252.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.375 128.0
AlN (mp-661) <1 0 1> <0 0 1> 0.389 252.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.390 298.0
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.395 252.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
191 61 54 0 0 0
61 160 84 0 0 0
54 84 205 0 0 0
0 0 0 54 0 0
0 0 0 0 41 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.9 -0.8 0 0 0
-1.9 8.5 -3 0 0 0
-0.8 -3 6.3 0 0 0
0 0 0 18.4 0 0
0 0 0 0 24.3 0
0 0 0 0 0 17.2
Shear Modulus GV
55 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Se Ir
Final Energy/Atom
-5.6135 eV
Corrected Energy
-134.7239 eV
-134.7239 eV = -134.7239 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16728
  • 80569
  • 654007
  • 640985

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)