material

Rb

ID:

mp-70

DOI:

10.17188/1272579


Tags: Rubidium Rubidium - LT

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
0.000 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
1.57 g/cm3

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

Decomposes To
Stable
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
Im3m [229]
Hall
-I 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 0 0> <1 0 0> 0.000 159.9
C (mp-66) <1 0 0> <1 0 0> 0.000 64.0
BN (mp-984) <1 0 1> <1 1 0> 0.000 180.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 32.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 287.8
Au (mp-81) <1 1 0> <1 1 0> 0.001 271.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.002 64.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 287.8
CdS (mp-672) <1 0 0> <1 1 0> 0.002 316.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.002 223.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.002 166.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.003 90.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.003 95.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.003 135.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.003 223.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.003 159.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.003 221.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.004 316.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.005 64.0
Ag (mp-124) <1 1 0> <1 1 0> 0.006 271.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.007 221.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.008 32.0
C (mp-48) <0 0 1> <1 0 0> 0.008 255.9
Al (mp-134) <1 1 1> <1 0 0> 0.008 223.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.009 95.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.009 95.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.009 319.8
BN (mp-984) <0 0 1> <1 0 0> 0.009 191.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.010 221.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.011 166.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 221.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.011 180.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.011 287.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.012 221.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.012 64.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.013 159.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.013 159.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.013 159.9
CdS (mp-672) <0 0 1> <1 0 0> 0.013 319.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.013 32.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.014 32.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.014 223.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.015 159.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.015 221.6
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.015 316.6
InP (mp-20351) <1 0 0> <1 0 0> 0.015 287.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.016 45.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.016 166.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.016 191.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.016 95.9
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(110) 0.08, 0.01 0.34
(320) 0.08, 0.01 0.57
(310) 0.09, 0.01 0.08
(210) 0.09, 0.01 0.00
(100) 0.09, 0.01 0.00
(331) 0.09, 0.01 0.00
(321) 0.09, 0.01 0.00
(322) 0.10, 0.01 0.02
(221) 0.10, 0.01 0.00
(211) 0.10, 0.01 0.00
(111) 0.10, 0.01 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.08, 0.01

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 3 3 -0 0 0
3 3 3 -0 -0 0
3 3 3 -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)
1586.8 -733.6 -733.6 0 0 0
-733.6 1586.8 -733.6 0 0 0
-733.6 -733.6 1586.8 0 0 0
0 0 0 507.5 0 0
0 0 0 0 507.5 0
0 0 0 0 0 507.5
Shear Modulus GV
1 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
8.71
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Rb_sv
Final Energy/Atom
-0.9654 eV
Corrected Energy
-0.9654 eV
-0.9654 eV = -0.9654 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77057
  • 650018
  • 44755
  • 44869

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)