material

EuI2

ID:

mp-23305

DOI:

10.17188/1199412


Tags: Europium(II) iodide

Material Details

Final Magnetic Moment
28.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.604 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
5.28 g/cm3

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

Decomposes To
Stable
Band Gap
1.309 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <1 0 0> <0 0 1> 0.003 193.2
GaP (mp-2490) <1 1 0> <0 0 1> 0.004 128.8
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.005 247.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.007 128.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.010 128.8
Mg (mp-153) <0 0 1> <1 0 0> 0.021 132.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.021 132.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.021 132.3
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.024 247.8
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.027 247.8
AlN (mp-661) <1 1 0> <0 1 0> 0.031 247.8
Mg (mp-153) <1 1 0> <0 0 1> 0.033 257.6
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.034 247.8
AlN (mp-661) <0 0 1> <1 0 0> 0.036 330.7
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.040 268.1
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.040 268.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.044 257.6
BN (mp-984) <1 0 1> <1 0 0> 0.044 264.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.046 198.4
BN (mp-984) <0 0 1> <1 1 0> 0.048 271.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.051 330.7
Si (mp-149) <1 1 0> <0 0 1> 0.052 128.8
GaTe (mp-542812) <0 0 1> <1 0 1> 0.053 298.3
SiC (mp-7631) <1 1 1> <0 1 0> 0.053 247.8
BN (mp-984) <1 1 0> <0 1 1> 0.055 268.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.056 128.8
SiC (mp-11714) <1 0 0> <1 0 -1> 0.056 253.8
GaSe (mp-1943) <1 0 1> <1 1 -1> 0.060 209.7
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.062 247.8
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.066 185.8
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.067 330.7
Al (mp-134) <1 1 0> <0 1 0> 0.069 185.8
C (mp-48) <1 1 1> <1 1 0> 0.070 271.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.070 257.6
AlN (mp-661) <1 0 1> <1 0 -1> 0.074 253.8
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.075 322.0
CdWO4 (mp-19387) <0 1 0> <1 1 -1> 0.076 104.8
Ge (mp-32) <1 0 0> <1 0 0> 0.080 66.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.082 257.6
GaTe (mp-542812) <1 0 1> <0 0 1> 0.082 193.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.083 322.0
GaN (mp-804) <1 0 0> <0 1 0> 0.084 247.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.084 185.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.084 66.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.085 66.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.087 66.1
LiF (mp-1138) <1 1 0> <0 1 0> 0.088 185.8
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.089 268.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.090 298.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.093 66.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 9 6 0 -1 0
9 36 12 0 1 0
6 12 20 0 -4 0
0 0 0 10 0 1
-1 1 -4 0 7 0
0 0 0 1 0 8
Compliance Tensor Sij (10-12Pa-1)
51.5 -9.3 -10.1 0 -0.2 0
-9.3 39.3 -25.4 0 -18.6 0
-10.1 -25.4 78.4 0 46.8 0
0 0 0 96.1 0 -8.2
-0.2 -18.6 46.8 0 171.1 0
0 0 0 -8.2 0 130.5
Shear Modulus GV
8 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: I Eu
Final Energy/Atom
-6.0544 eV
Corrected Energy
-72.6525 eV
-72.6525 eV = -72.6525 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 159329
  • 22131

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)