material

Rb2Se
ID:

mp-11327
DOI:

10.17188/1187740

Tags: Dirubidium selenide Rubidium selenide

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.050 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
1.818 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

Electronic Structure

Topological data for ICSD ID 36584 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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:
Visualize with ELATE
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 3.31
Dielectric Tensor εij (total)
6.79 -0.00 0.00
-0.00 6.79 0.00
0.00 0.00 6.79
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.31
Polycrystalline dielectric constant εpoly
(total)
6.79
Refractive Index n
1.82
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbBiAu (mp-31142) 0.0000 0.438 3
NbCoSb (mp-31460) 0.0000 0.021 3
LiAlGe (mp-5920) 0.0000 0.000 3
LiMgAs (mp-12558) 0.0000 0.000 3
YSbPt (mp-4964) 0.0000 0.000 3
Sn2Pt (mp-19962) 0.0000 0.000 2
CdF2 (mp-241) 0.0000 0.000 2
SnO2 (mp-12979) 0.0000 0.246 2
Rb2O (mp-1394) 0.0000 0.003 2
Si2Ru (mp-12874) 0.0000 0.289 2
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: Rb_sv Se
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

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 36584
  • 168449
Submitted by
User remarks:
  • Rubidium selenide

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)