material

I

ID:

mp-23153

DOI:

10.17188/1199273


Tags: High pressure experimental phase Diiodine Iodine

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
0.000 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
4.07 g/cm3

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

Decomposes To
Stable
Band Gap
1.014 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
Cmce [64]
Hall
-C 2bc 2
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.000 184.1
Al (mp-134) <1 1 0> <0 1 1> 0.001 184.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.001 41.2
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.001 287.5
CdS (mp-672) <1 0 0> <1 0 1> 0.001 287.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.002 164.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.002 164.8
NaCl (mp-22862) <1 1 0> <0 1 1> 0.003 184.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.004 164.8
C (mp-66) <1 1 0> <0 0 1> 0.004 164.8
SiC (mp-7631) <1 1 0> <0 1 1> 0.004 245.5
SiC (mp-8062) <1 1 0> <0 1 1> 0.005 245.5
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.006 164.8
InAs (mp-20305) <1 1 0> <0 0 1> 0.008 164.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.009 164.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 206.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 164.8
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.011 123.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.011 288.3
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.012 122.7
BN (mp-984) <0 0 1> <1 0 1> 0.014 191.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.016 173.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.016 288.3
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.016 306.9
BN (mp-984) <1 1 0> <0 0 1> 0.017 206.0
AlN (mp-661) <0 0 1> <0 0 1> 0.017 329.5
GaN (mp-804) <1 0 0> <1 0 1> 0.018 287.5
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.018 123.6
C (mp-66) <1 1 1> <0 1 1> 0.019 306.9
TePb (mp-19717) <1 1 0> <0 1 0> 0.019 182.0
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.020 288.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.020 259.6
Cu (mp-30) <1 1 0> <0 0 1> 0.021 164.8
Ag (mp-124) <1 1 1> <1 1 0> 0.022 293.3
GaSe (mp-1943) <0 0 1> <1 0 1> 0.023 287.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.025 288.3
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.026 306.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.026 288.3
KCl (mp-23193) <1 0 0> <1 0 1> 0.026 287.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.027 206.0
Si (mp-149) <1 1 1> <0 1 1> 0.027 306.9
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.028 184.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.029 206.0
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.031 306.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.032 293.3
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.035 273.0
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.037 245.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.037 259.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.038 164.8
Au (mp-81) <1 1 0> <0 0 1> 0.038 123.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 -1 0 0 0 0
-1 29 14 0 0 0
0 14 15 0 0 0
0 0 0 19 0 0
0 0 0 0 1 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
574.9 25.3 -28.5 0 0 0
25.3 66.7 -65.1 0 0 0
-28.5 -65.1 131.7 0 0 0
0 0 0 52.2 0 0
0 0 0 0 1829.3 0
0 0 0 0 0 2238.5
Shear Modulus GV
6 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
31.41
Poisson's Ratio
0.21

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.519 50.868 1.048 8.040
pack_evans_james -1.519 50.874 0.116 4.015
vinet -1.519 50.818 1.074 6.198
tait -1.519 50.827 0.117 6.189
birch_euler -1.519 50.850 0.132 1.057
pourier_tarantola -1.521 50.790 0.021 3.110
birch_lagrange -1.524 50.818 0.078 6.640
murnaghan -1.518 50.942 0.113 3.835
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Br (mp-23154) 0.2594 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: I
Final Energy/Atom
-1.5191 eV
Corrected Energy
-6.0762 eV
-6.0762 eV = -6.0762 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 194468
  • 20329
  • 657497
  • 15318
  • 67616
  • 67618
  • 67706
  • 24009
  • 10084
  • 67614
  • 67705
  • 67615
  • 426946
  • 67613
  • 67704
  • 67617
  • 67612
Submitted by
User remarks:
  • High pressure experimental phase
  • Iodine

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)