material

CsCl

ID:

mp-573697

DOI:

10.17188/1276518


Tags: High pressure experimental phase Cesium chloride Cesium chloride - beta

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
-2.263 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
3.18 g/cm3

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

Decomposes To
Stable
Band Gap
4.849 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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 249.4
Ge (mp-32) <1 1 0> <1 1 0> 0.000 141.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 86.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 86.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.002 86.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.002 259.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 70.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.002 249.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.003 282.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.003 282.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.006 141.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.006 249.4
BN (mp-984) <0 0 1> <1 0 0> 0.007 349.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.008 199.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.009 249.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.010 282.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 259.1
AlN (mp-661) <1 0 0> <1 0 0> 0.011 249.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.012 259.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.013 141.1
Mg (mp-153) <0 0 1> <1 0 0> 0.017 349.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.018 249.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.019 211.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.020 86.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.022 349.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.024 199.5
C (mp-48) <0 0 1> <1 1 0> 0.030 211.6
Ni (mp-23) <1 1 1> <1 1 1> 0.030 86.4
Ni (mp-23) <1 1 0> <1 1 0> 0.032 70.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.032 349.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.032 349.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.033 249.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.034 249.4
Ni (mp-23) <1 0 0> <1 0 0> 0.036 49.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.037 149.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.044 349.1
C (mp-66) <1 1 1> <1 0 0> 0.050 349.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.054 211.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.056 249.4
C (mp-66) <1 1 0> <1 0 0> 0.061 249.4
Al (mp-134) <1 1 1> <1 1 1> 0.063 86.4
NaCl (mp-22862) <1 1 1> <1 1 0> 0.064 282.1
Al (mp-134) <1 1 0> <1 1 0> 0.066 70.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.072 282.1
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.072 282.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.077 249.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.083 349.1
GaAs (mp-2534) <1 1 1> <1 1 0> 0.084 282.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.084 259.1
Ag (mp-124) <1 1 1> <1 0 0> 0.086 149.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 4 4 0 0 -0
4 27 4 -0 0 0
4 4 27 0 -0 0
0 -0 0 4 0 0
0 0 -0 0 4 0
-0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
39.5 -5.6 -5.6 0 0 0
-5.6 39.5 -5.6 0 0 0
-5.6 -5.6 39.5 0 0 0
0 0 0 241.6 0 0
0 0 0 0 241.6 0
0 0 0 0 0 241.6
Shear Modulus GV
7 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
1.26
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
TlBr (mp-568560) 0.0000 0.000 2
TlI (mp-571102) 0.0000 0.000 2
GdSe (mp-510404) 0.0000 0.000 2
GdSe (mp-573313) 0.0000 0.004 2
EuTe (mp-542583) 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 Cl
Final Energy/Atom
-3.3200 eV
Corrected Energy
-6.6399 eV
-6.6399 eV = -6.6399 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52274
  • 61515
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium chloride - beta

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)