material

YbI2

ID:

mp-570418

DOI:

10.17188/1275678


Tags: Ytterbium(II) iodide

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
Non-magnetic
Formation Energy / Atom
-1.669 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
5.26 g/cm3

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

Decomposes To
Stable
Band Gap
4.007 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 52.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.001 311.4
Cu (mp-30) <1 1 0> <1 0 0> 0.002 276.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 227.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.002 276.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 227.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 52.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.003 227.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.003 227.5
GaP (mp-2490) <1 0 0> <1 1 0> 0.004 59.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 227.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.005 173.0
BN (mp-984) <1 1 1> <1 1 0> 0.006 239.7
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.006 59.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.007 207.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.007 122.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.007 276.8
Ag (mp-124) <1 1 0> <1 0 0> 0.008 242.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 242.2
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.008 187.3
C (mp-48) <1 1 1> <1 0 1> 0.008 271.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.008 311.4
Au (mp-81) <1 1 0> <1 0 0> 0.008 242.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.009 227.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.010 207.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.010 69.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.011 276.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.011 242.2
MgO (mp-1265) <1 1 0> <1 1 1> 0.011 312.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.011 179.8
Al (mp-134) <1 0 0> <1 0 0> 0.012 242.2
GaN (mp-804) <1 1 1> <1 0 0> 0.014 311.4
GaN (mp-804) <0 0 1> <1 0 1> 0.015 193.9
CaCO3 (mp-3953) <1 1 1> <1 0 1> 0.015 155.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.016 276.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.016 242.2
Si (mp-149) <1 0 0> <1 1 0> 0.016 59.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.017 59.9
Ge (mp-32) <1 0 0> <1 1 0> 0.018 299.7
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.018 124.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.018 207.6
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.019 249.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.020 239.7
WS2 (mp-224) <0 0 1> <1 0 1> 0.020 193.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.020 193.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.021 276.8
KCl (mp-23193) <1 1 1> <1 0 0> 0.022 69.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.022 207.6
C (mp-48) <1 1 0> <1 1 0> 0.023 239.7
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.023 59.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 5 0 -1 0 0
5 25 0 1 0 0
0 0 2 0 0 0
-1 1 0 0 0 0
0 0 0 0 0 -1
0 0 0 0 -1 10
Compliance Tensor Sij (10-12Pa-1)
46 -11.6 -6 115.1 0 0
-11.6 46 -6 -115.1 0 0
-6 -6 510 0 0 0
115.1 -115.1 0 3517.5 0 0
0 0 0 0 3517.5 230.1
0 0 0 0 230.1 115.2
Shear Modulus GV
5 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
39.21
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Yb_2 I
Final Energy/Atom
-3.1916 eV
Corrected Energy
-9.5747 eV
-9.5747 eV = -9.5747 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 77907

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)