material

RbBr

ID:

mp-22867

DOI:

10.17188/1199033


Tags: High pressure experimental phase Rubidium 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
-1.771 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
3.16 g/cm3

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

Decomposes To
Stable
Band Gap
4.193 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]
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 247.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 197.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 256.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 139.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 256.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 247.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 247.0
Ni (mp-23) <1 1 1> <1 1 1> 0.002 85.5
Ni (mp-23) <1 1 0> <1 1 0> 0.002 69.9
Ni (mp-23) <1 0 0> <1 0 0> 0.003 49.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.003 197.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.004 139.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.004 247.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.010 247.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 85.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.015 85.5
Ge (mp-32) <1 1 0> <1 1 0> 0.016 139.7
Al (mp-134) <1 1 1> <1 1 1> 0.017 85.5
Al (mp-134) <1 1 0> <1 1 0> 0.018 69.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.019 247.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.022 279.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.022 209.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.023 247.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.034 85.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.034 256.6
C (mp-48) <0 0 1> <1 1 0> 0.034 209.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.035 69.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.035 85.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.037 69.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.040 279.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.049 197.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.050 247.0
NaCl (mp-22862) <1 1 1> <1 1 0> 0.056 279.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.056 139.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.057 279.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.063 209.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.063 345.7
AlN (mp-661) <1 0 0> <1 0 0> 0.069 247.0
Mg (mp-153) <0 0 1> <1 0 0> 0.069 345.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.073 345.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.076 247.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.084 197.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.085 85.5
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.095 279.4
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.099 171.1
Mg (mp-153) <1 1 1> <1 0 0> 0.100 247.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.102 209.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.104 148.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.108 197.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.116 279.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 6 6 0 0 0
6 30 6 0 0 0
6 6 30 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)
36.1 -6 -6 0 0 0
-6 36.1 -6 0 0 0
-6 -6 36.1 0 0 0
0 0 0 238.2 0 0
0 0 0 0 238.2 0
0 0 0 0 0 238.2
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.30

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.071 43.342 0.661 7.752
pack_evans_james -3.070 43.345 0.073 3.920
vinet -3.071 43.304 0.676 6.029
tait -3.071 43.308 0.074 6.087
birch_euler -3.071 43.330 0.083 0.949
pourier_tarantola -3.071 43.289 0.013 2.985
birch_lagrange -3.073 43.321 0.049 6.518
murnaghan -3.070 43.399 0.071 3.755
Equations reference

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
EuP (mp-20300) 0.0000 0.000 2
PtO (mp-11540) 0.0000 0.938 2
NpSb (mp-20969) 0.0000 0.000 2
NpO (mp-6927) 0.0000 0.165 2
LiI (mp-22899) 0.0000 0.036 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: Br Rb_sv
Final Energy/Atom
-3.0703 eV
Corrected Energy
-6.1406 eV
-6.1406 eV = -6.1406 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44286
  • 53830
  • 18017
  • 22167
  • 53845
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium bromide

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)