material

CsBr

ID:

mp-571222

DOI:

10.17188/1276148


Tags: Cesium bromide

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
-1.810 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
3.49 g/cm3

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

Decomposes To
Stable
Band Gap
4.258 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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 274.0
BN (mp-984) <0 0 1> <1 1 1> 0.000 284.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 54.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 219.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.002 284.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.002 219.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.002 94.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 274.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.003 284.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.003 232.5
GaN (mp-804) <1 1 0> <1 1 0> 0.004 232.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.004 109.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.005 274.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.008 94.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.008 77.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.008 54.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 274.0
C (mp-66) <1 1 0> <1 1 0> 0.010 309.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.010 232.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.011 284.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.012 94.9
Mg (mp-153) <1 1 0> <1 1 0> 0.013 232.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.013 77.5
C (mp-66) <1 1 1> <1 1 1> 0.013 284.7
Ni (mp-23) <1 1 0> <1 1 0> 0.014 155.0
Ni (mp-23) <1 0 0> <1 0 0> 0.016 109.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.016 219.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.017 219.2
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.021 284.7
Al (mp-134) <1 0 0> <1 0 0> 0.021 274.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.022 155.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.023 109.6
Cu (mp-30) <1 1 0> <1 1 0> 0.026 309.9
Cu (mp-30) <1 0 0> <1 0 0> 0.030 219.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.034 274.0
Au (mp-81) <1 0 0> <1 0 0> 0.037 274.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.038 219.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.040 94.9
Si (mp-149) <1 0 0> <1 0 0> 0.044 274.0
PbS (mp-21276) <1 1 1> <1 1 0> 0.045 309.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.046 274.0
Mg (mp-153) <1 0 0> <1 0 0> 0.047 164.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.048 309.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.048 309.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.048 274.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.056 155.0
InP (mp-20351) <1 1 1> <1 1 0> 0.057 309.9
Mg (mp-153) <0 0 1> <1 1 0> 0.057 309.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.058 274.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.059 219.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 1 1 0 0 0
1 17 1 0 0 0
1 1 17 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
61 -4.8 -4.8 0 0 0
-4.8 61 -4.8 0 0 0
-4.8 -4.8 61 0 0 0
0 0 0 304.7 0 0
0 0 0 0 304.7 0
0 0 0 0 0 304.7
Shear Modulus GV
5 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Br
Final Energy/Atom
-3.0521 eV
Corrected Energy
-6.1041 eV
-6.1041 eV = -6.1041 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61516

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)