material

MgI2

ID:

mp-23205

DOI:

10.17188/1199323

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

Tags: High pressure experimental phase Magnesium 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
-1.063 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.2518 0.000 3
TiNbS4 (mp-34289) 0.2643 0.020 3
ZrTiSe4 (mp-570062) 0.2117 0.020 3
Li2UBr6 (mp-531472) 0.2287 0.001 3
Li2UI6 (mp-570813) 0.1202 0.000 3
Ta2CrNO5 (mp-782717) 0.6778 0.065 4
SrLa6OsI12 (mp-567419) 0.6951 0.000 4
Ta2CrNO5 (mp-849666) 0.6980 0.074 4
Ta2CrNO5 (mp-849504) 0.7130 0.062 4
NaLa6OsI12 (mp-569905) 0.5794 0.000 4
FeI2 (mp-571122) 0.0586 0.000 2
SnS2 (mp-1170) 0.0631 0.000 2
HfS2 (mp-985829) 0.0386 0.000 2
ZrS2 (mp-1186) 0.0656 0.000 2
MnI2 (mp-28013) 0.0125 0.000 2
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: 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


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ICSD IDs
  • 52279
  • 281551
Submitted by
User remarks:
  • Magnesium iodide - 2H
  • High pressure experimental phase

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)