material

CsCl

ID:

mp-573697

DOI:

10.17188/1276518


Tags: Cesium chloride - beta Cesium chloride

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
-2.265 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
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

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)