material

CsI

ID:

mp-614603

DOI:

10.17188/1277788


Tags: High pressure experimental phase Cesium iodide - LT

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
-1.566 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
3.55 g/cm3

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

Decomposes To
Stable
Band Gap
3.857 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 308.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 308.8
CdS (mp-672) <0 0 1> <1 1 1> 0.001 107.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 308.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 247.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 247.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.003 61.8
Ni (mp-23) <1 0 0> <1 0 0> 0.003 61.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.003 107.0
GaN (mp-804) <0 0 1> <1 1 1> 0.004 107.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.004 308.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.007 107.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.007 174.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.010 247.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.015 87.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.015 61.8
Ag (mp-124) <1 0 0> <1 0 0> 0.015 308.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.016 308.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 247.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.016 308.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 262.1
C (mp-48) <1 0 0> <1 1 0> 0.018 174.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.020 308.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.021 61.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.035 262.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.036 87.4
Au (mp-81) <1 0 0> <1 0 0> 0.038 308.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.038 87.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.042 61.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.054 87.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.059 107.0
Mg (mp-153) <1 0 0> <1 0 0> 0.059 247.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.062 262.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.063 61.8
C (mp-48) <0 0 1> <1 0 0> 0.066 185.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.080 262.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.082 87.4
AlN (mp-661) <0 0 1> <1 0 0> 0.086 308.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.089 308.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.090 308.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.093 185.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.097 308.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.099 308.8
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.113 308.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.127 61.8
BN (mp-984) <1 1 0> <1 0 0> 0.134 308.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.135 262.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.142 87.4
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.150 87.4
C (mp-48) <1 1 0> <1 1 0> 0.157 262.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 2 2 0 0 0
2 18 2 0 0 0
2 2 18 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
56.8 -5.8 -5.8 0 0 0
-5.8 56.8 -5.8 0 0 0
-5.8 -5.8 56.8 0 0 0
0 0 0 436.6 0 0
0 0 0 0 436.6 0
0 0 0 0 0 436.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
2.13
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
NiH (mp-24719) 0.0000 0.000 2
AlO (mp-8023) 0.0000 1.305 2
GdSb (mp-510403) 0.0000 0.000 2
ZrN (mp-1352) 0.0000 0.000 2
LiF (mp-1138) 0.0000 0.000 2
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 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: Cs_sv I
Final Energy/Atom
-2.7557 eV
Corrected Energy
-5.5113 eV
-5.5113 eV = -5.5113 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61517
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium iodide - LT

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)