material

RbF
ID:

mp-11718
DOI:

10.17188/1188304

Tags: High pressure experimental phase Rubidium fluoride

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
-2.895 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
3.67 g/cm3

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

Decomposes To
Stable
Band Gap
5.524 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]
CdTe (mp-406) <1 1 1> <1 1 1> 0.000 228.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 186.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.000 57.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 46.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 32.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.001 228.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.001 186.3
AlN (mp-661) <0 0 1> <1 1 1> 0.002 228.2
Ni (mp-23) <1 1 0> <1 1 0> 0.003 139.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.003 57.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 46.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 32.9
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.006 228.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.010 164.7
Cu (mp-30) <1 0 0> <1 0 0> 0.012 65.9
Ge (mp-32) <1 1 1> <1 1 1> 0.014 57.0
Ge (mp-32) <1 1 0> <1 1 0> 0.014 46.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.015 279.5
Ge (mp-32) <1 0 0> <1 0 0> 0.016 32.9
AlN (mp-661) <1 0 1> <1 0 0> 0.016 197.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.016 263.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.016 230.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.016 230.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.017 230.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.018 326.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.018 228.2
Al (mp-134) <1 1 0> <1 1 0> 0.018 46.6
Al (mp-134) <1 0 0> <1 0 0> 0.020 32.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.022 164.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.022 93.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.023 186.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.024 131.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.025 139.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.028 139.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.028 230.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.033 46.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.035 32.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.037 46.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.038 93.2
AlN (mp-661) <1 0 0> <1 1 1> 0.040 285.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.040 32.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.041 65.9
BN (mp-984) <0 0 1> <1 1 0> 0.045 326.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.047 46.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.047 263.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.051 164.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.054 57.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.054 131.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.055 93.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.056 46.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
50 10 10 0 0 0
10 50 10 0 0 0
10 10 50 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
21.6 -3.7 -3.7 0 0 0
-3.7 21.6 -3.7 0 0 0
-3.7 -3.7 21.6 0 0 0
0 0 0 94.4 0 0
0 0 0 0 94.4 0
0 0 0 0 0 94.4
Shear Modulus GV
14 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.26

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.090 23.806 1.373 7.761
pack_evans_james -4.090 23.808 0.152 3.921
vinet -4.090 23.783 1.405 6.060
tait -4.090 23.786 0.154 6.099
birch_euler -4.090 23.799 0.173 0.957
pourier_tarantola -4.091 23.770 0.027 3.028
birch_lagrange -4.093 23.775 0.102 6.614
murnaghan -4.090 23.841 0.148 3.736
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
PuBi (mp-22879) 0.0000 0.001 2
MgO (mp-1265) 0.0000 0.000 2
ErP (mp-1144) 0.0000 0.000 2
TmS (mp-1766) 0.0000 0.000 2
AgI (mp-22919) 0.0000 0.092 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: F Rb_sv
Final Energy/Atom
-4.0894 eV
Corrected Energy
-8.1789 eV
-8.1789 eV = -8.1789 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 53828
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium fluoride

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)