material

Rb2S
ID:

mp-8041
DOI:

10.17188/1272915

Tags: Rubidium sulfide

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
NM
Formation Energy / Atom
-1.215 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
2.80 g/cm3

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

Decomposes To
Stable
Band Gap
1.991 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 29208 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.000 106.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 173.8
Ni (mp-23) <1 0 0> <1 0 0> 0.001 61.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 245.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 245.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 307.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 307.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.005 260.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.006 307.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.006 106.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.006 86.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.006 307.2
C (mp-48) <1 0 0> <1 1 0> 0.006 173.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.006 61.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.007 106.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.007 106.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.008 61.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.010 307.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.012 307.2
BN (mp-984) <0 0 1> <1 0 0> 0.013 307.2
CdS (mp-672) <0 0 1> <1 1 1> 0.014 106.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.019 61.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.020 86.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.021 61.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.022 307.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.028 245.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.031 106.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.037 86.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.039 61.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.042 86.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.043 61.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.047 106.4
Ag (mp-124) <1 0 0> <1 0 0> 0.047 307.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.049 86.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.049 245.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.057 260.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.060 260.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.071 86.9
Au (mp-81) <1 0 0> <1 0 0> 0.088 307.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.098 260.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.102 307.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.108 260.7
Mg (mp-153) <1 0 0> <1 0 0> 0.108 245.8
C (mp-48) <0 0 1> <1 0 0> 0.116 184.3
AlN (mp-661) <0 0 1> <1 0 0> 0.121 307.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.122 307.2
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.127 307.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.130 307.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.137 184.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.143 86.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
28 9 9 0 0 0
9 28 9 0 0 0
9 9 28 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)
41.3 -9.7 -9.7 0 0 0
-9.7 41.3 -9.7 0 0 0
-9.7 -9.7 41.3 0 0 0
0 0 0 162 0 0
0 0 0 0 162 0
0 0 0 0 0 162
Shear Modulus GV
8 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.18 0.00 -0.00
0.00 3.18 0.00
-0.00 0.00 3.18
Dielectric Tensor εij (total)
6.61 0.00 -0.00
0.00 6.61 0.00
-0.00 0.00 6.61
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.18
Polycrystalline dielectric constant εpoly
(total)
6.61
Refractive Index n
1.78
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnNiSb (mp-22541) 0.0000 0.321 3
MgCuSb (mp-3522) 0.0000 0.000 3
HoSnAu (mp-30390) 0.0000 0.000 3
ErSnAu (mp-5640) 0.0000 0.000 3
LiSbAu (mp-12564) 0.0000 0.067 3
Mg2Ge (mp-408) 0.0000 0.000 2
Al2Pd (mp-16522) 0.0000 0.039 2
Na2O (mp-2352) 0.0000 0.000 2
CaF2 (mp-2741) 0.0000 0.000 2
Li2Se (mp-2286) 0.0000 0.000 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 S
Final Energy/Atom
-3.0259 eV
Corrected Energy
-9.5807 eV
Uncorrected energy = -9.0777 eV Composition-based energy adjustment (-0.503 eV/atom x 1.0 atoms) = -0.5030 eV Corrected energy = -9.5807 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 29208
Submitted by
User remarks:
  • Rubidium sulfide

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)