material

FeI2

ID:

mp-571122

DOI:

10.17188/1276096


Tags: Iron 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
NM
Formation Energy / Atom
-0.094 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.171 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
5.06 g/cm3

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

Decomposes To
Fe + I
Band Gap
0.452 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

Electronic Structure

Topological data for ICSD ID 52369 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 264.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 264.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 167.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 167.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.001 321.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 264.7
Mg (mp-153) <0 0 1> <0 0 1> 0.002 167.2
Mg (mp-153) <1 0 0> <1 0 0> 0.002 117.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.002 125.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.003 117.0
C (mp-66) <1 1 1> <0 0 1> 0.003 264.7
BN (mp-984) <1 1 0> <1 0 0> 0.003 233.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.004 321.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.004 233.9
TiO2 (mp-390) <1 0 1> <1 1 1> 0.005 157.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.005 253.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.005 181.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.006 253.2
KP(HO2)2 (mp-23959) <1 1 1> <1 1 1> 0.006 157.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.007 233.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.007 222.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.008 292.4
PbS (mp-21276) <1 0 0> <1 0 1> 0.008 291.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.009 263.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.010 125.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 125.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 125.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.011 321.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.011 292.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.012 181.1
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.012 233.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.013 87.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.013 55.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.013 321.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.015 151.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.016 321.6
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.016 129.6
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.017 204.7
TiO2 (mp-390) <1 1 1> <1 0 1> 0.018 161.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.018 233.9
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.019 129.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.021 233.9
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.028 210.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.028 263.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.029 321.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.029 111.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.030 264.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.032 264.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.035 303.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.036 321.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 10 1 -0 0 0
10 43 1 0 0 0
1 1 6 0 0 0
-0 0 0 0 0 0
0 0 0 0 0 -0
0 0 0 0 -0 17
Compliance Tensor Sij (10-12Pa-1)
24.8 -5.9 -3.1 34.5 0 0
-5.9 24.8 -3.1 -34.5 0 0
-3.1 -3.1 175.7 0 0 0
34.5 -34.5 0 2904.3 0 0
0 0 0 0 2904.3 69
0 0 0 0 69 61.4
Shear Modulus GV
9 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
51.43
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.2388 0.001 3
TiNbS4 (mp-34289) 0.2308 0.019 3
ZrTiSe4 (mp-570062) 0.1978 0.022 3
Li2UBr6 (mp-531472) 0.2237 0.000 3
Li2UI6 (mp-570813) 0.1149 0.000 3
Ta2CrNO5 (mp-782717) 0.6951 0.068 4
SrLa6OsI12 (mp-567419) 0.6897 0.000 4
Ta2CrNO5 (mp-849666) 0.7145 0.077 4
Ta2CrNO5 (mp-849504) 0.7313 0.065 4
NaLa6OsI12 (mp-569905) 0.5690 0.000 4
MgI2 (mp-23205) 0.0586 0.000 2
TiS2 (mp-2156) 0.0579 0.000 2
HfS2 (mp-985829) 0.0521 0.000 2
ZrS2 (mp-1186) 0.0709 0.000 2
MnI2 (mp-28013) 0.0700 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: Fe_pv I
Final Energy/Atom
-3.6678 eV
Corrected Energy
-11.0035 eV
-11.0035 eV = -11.0035 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52369
Submitted by
User remarks:
  • Iron iodide

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)