material

MgI2

ID:

mp-23205

DOI:

10.17188/1199323

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Magnesium iodide - 2H Magnesium iodide

Material Details

Final Magnetic Moment
0.002 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
-1.066 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
3.89 g/cm3

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

Decomposes To
Stable
Band Gap
3.616 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]
CdS (mp-672) <1 0 0> <1 0 1> 0.000 143.9
CdS (mp-672) <1 1 1> <0 0 1> 0.000 260.9
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.000 175.3
Mg (mp-153) <0 0 1> <0 0 1> 0.000 61.4
InP (mp-20351) <1 1 1> <0 0 1> 0.000 61.4
CdS (mp-672) <0 0 1> <0 0 1> 0.001 15.3
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.002 72.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.002 184.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.002 130.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.003 107.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 107.4
AlN (mp-661) <1 0 0> <1 1 0> 0.004 281.8
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.004 287.9
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.004 175.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 199.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.005 107.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.006 107.4
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.006 225.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 199.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.009 162.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.010 199.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 61.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.010 175.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 61.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.010 225.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.011 130.2
BN (mp-984) <1 1 0> <1 1 0> 0.015 169.1
BN (mp-984) <1 0 0> <1 0 0> 0.015 97.6
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.016 225.5
LaF3 (mp-905) <1 0 1> <1 1 0> 0.017 281.8
Al (mp-134) <1 1 0> <1 1 0> 0.018 281.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.018 199.5
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.022 179.9
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.022 291.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.025 15.3
Te2W (mp-22693) <1 1 0> <1 1 0> 0.025 112.7
GaN (mp-804) <1 1 0> <1 0 0> 0.026 260.4
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.030 292.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.030 281.8
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.030 338.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.032 130.2
Mg (mp-153) <1 1 0> <0 0 1> 0.032 230.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.032 281.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.032 260.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.033 199.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.036 175.3
BN (mp-984) <0 0 1> <0 0 1> 0.037 138.1
Au (mp-81) <1 1 0> <1 0 0> 0.038 97.6
Au (mp-81) <1 0 0> <0 0 1> 0.038 122.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.038 230.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 14 3 0 0 0
14 40 3 -0 -0 0
3 3 2 0 0 0
0 -0 0 0 0 -0
0 -0 0 0 0 0
0 0 0 -0 0 13
Compliance Tensor Sij (10-12Pa-1)
29.7 -8.2 -31.7 -12.9 0 0
-8.2 29.7 -31.7 12.9 0 0
-31.7 -31.7 647.2 0 0 0
-12.9 12.9 0 3057.8 0 0
0 0 0 0 3057.8 -25.8
0 0 0 0 -25.8 75.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
52.20
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.00 -0.00 -0.00
-0.00 4.00 -0.00
-0.00 0.00 3.03
Dielectric Tensor εij (total)
8.35 -0.00 -0.00
-0.00 8.35 0.00
-0.00 0.00 3.46
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.67
Polycrystalline dielectric constant εpoly
(total)
6.72
Refractive Index n
1.92
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Mg_pv I
Final Energy/Atom
-2.6102 eV
Corrected Energy
-7.8306 eV
-7.8306 eV = -7.8306 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
4.37 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
4.51 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
6.29 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
6.43 eV
derivative discontinuity
functional
GLLB-SC
1.92 eV

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ICSD IDs
  • 281551
  • 52279

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)