material

Rb2Se

ID:

mp-11327

DOI:

10.17188/1187740


Tags: Dirubidium selenide Rubidium selenide

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
-1.062 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
3.10 g/cm3

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

Decomposes To
Stable
Band Gap
1.797 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]
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 93.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 66.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 186.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 186.6
Mg (mp-153) <0 0 1> <1 1 1> 0.000 114.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.001 93.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 66.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.002 114.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 114.3
Ni (mp-23) <1 1 0> <1 1 0> 0.006 279.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.008 114.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.010 114.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.010 114.3
Ge (mp-32) <1 1 0> <1 1 0> 0.010 93.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.011 279.9
Ge (mp-32) <1 0 0> <1 0 0> 0.011 66.0
C (mp-66) <1 0 0> <1 0 0> 0.012 329.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.015 329.9
Cu (mp-30) <1 0 0> <1 0 0> 0.018 66.0
AlN (mp-661) <1 0 1> <1 0 0> 0.020 197.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.023 279.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.023 263.9
Al (mp-134) <1 1 1> <1 1 1> 0.026 114.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.026 279.9
Al (mp-134) <1 1 0> <1 1 0> 0.027 93.3
LiF (mp-1138) <1 1 1> <1 1 1> 0.027 114.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.027 93.3
Al (mp-134) <1 0 0> <1 0 0> 0.028 66.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.028 186.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.028 66.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 329.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.031 329.9
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.032 114.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.032 93.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.033 131.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.034 66.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.038 329.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.047 93.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.049 114.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.049 93.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.052 66.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.053 197.9
CdS (mp-672) <1 1 1> <1 0 0> 0.060 263.9
BN (mp-984) <1 0 1> <1 0 0> 0.062 263.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.065 329.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.068 329.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.072 93.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.072 93.3
C (mp-48) <1 0 1> <1 0 0> 0.074 263.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.075 66.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 8 8 0 0 0
8 26 8 0 0 0
8 8 26 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
46.2 -11.1 -11.1 0 0 0
-11.1 46.2 -11.1 0 0 0
-11.1 -11.1 46.2 0 0 0
0 0 0 173.3 0 0
0 0 0 0 173.3 0
0 0 0 0 0 173.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.31 -0.00 -0.00
-0.00 3.31 -0.00
-0.00 -0.00 3.33
Dielectric Tensor εij (total)
6.98 0.01 -0.00
0.01 6.96 -0.00
-0.00 -0.00 6.45
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.31
Polycrystalline dielectric constant εpoly
(total)
6.79
Refractive Index n
1.82
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Se Rb_sv
Final Energy/Atom
-2.8689 eV
Corrected Energy
-8.6068 eV
-8.6068 eV = -8.6068 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36584
  • 168449

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)