material

Rb

ID:

mp-12628

DOI:

10.17188/1189093

Warnings: [?]
  1. Volume change > 20.0%

Tags: Rubidium - VI, HP

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
Unknown
Formation Energy / Atom
0.003 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.003 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
1.56 g/cm3

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

Decomposes To
Rb
Band Gap
0.000 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
mmm
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <1 0 0> 153.2
AlN (mp-661) <1 1 0> <1 1 0> 216.7
GaAs (mp-2534) <1 0 0> <1 0 0> 255.4
GaAs (mp-2534) <1 1 0> <1 1 0> 144.5
GaAs (mp-2534) <1 1 1> <1 1 0> 289.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 204.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 216.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 265.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 88.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 216.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 216.7
KCl (mp-23193) <1 0 0> <1 0 0> 204.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 289.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 255.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 216.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 255.4
InAs (mp-20305) <1 1 0> <1 1 0> 216.7
InAs (mp-20305) <1 1 1> <1 1 1> 265.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 255.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 144.5
ZnSe (mp-1190) <1 1 1> <1 1 0> 289.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 255.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 255.4
CdS (mp-672) <0 0 1> <1 0 0> 153.2
CdS (mp-672) <1 1 0> <1 1 0> 144.5
LiF (mp-1138) <1 1 0> <1 1 0> 72.2
LiF (mp-1138) <1 1 1> <1 1 1> 88.5
Te2W (mp-22693) <0 0 1> <1 1 0> 216.7
Te2W (mp-22693) <0 1 0> <1 1 0> 216.7
Te2W (mp-22693) <1 1 0> <1 1 0> 216.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 51.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 204.3
YVO4 (mp-19133) <1 1 1> <1 0 0> 255.4
TePb (mp-19717) <1 0 0> <1 0 0> 204.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 216.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 216.7
Te2Mo (mp-602) <1 0 1> <1 1 1> 265.4
Ag (mp-124) <1 1 0> <1 1 0> 72.2
Ag (mp-124) <1 1 1> <1 1 1> 88.5
GaSe (mp-1943) <0 0 1> <1 1 1> 88.5
BN (mp-984) <1 0 0> <1 0 0> 153.2
BN (mp-984) <1 1 0> <1 1 1> 265.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 153.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 306.5
Al (mp-134) <1 0 0> <1 0 0> 255.4
Al (mp-134) <1 1 1> <1 0 0> 255.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 216.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 255.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 255.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 255.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 4 4 0 0 0
4 1 4 0 0 0
4 4 1 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
-200.7 159.8 159.8 0 0 0
159.8 -200.7 159.8 0 0 0
159.8 159.8 -200.7 0 0 0
0 0 0 584.1 0 0
0 0 0 0 584.1 0
0 0 0 0 0 584.1
Shear Modulus GV
0 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
-4.85
Poisson's Ratio
-0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Rb_sv
Final Energy/Atom
-0.9627 eV
Corrected Energy
-7.7012 eV
-7.7012 eV = -7.7012 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 109019

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)