material

Rb2Sn2O3

ID:

mp-7863

DOI:

10.17188/1307757


Tags: Dirubidium ditin oxide

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
-1.725 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
4.39 g/cm3

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

Decomposes To
Stable
Band Gap
1.225 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 24816 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.003 101.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.003 134.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.006 191.7
Mg (mp-153) <0 0 1> <0 0 1> 0.006 236.0
Cu (mp-30) <1 1 0> <1 1 0> 0.009 166.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.010 236.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.010 191.7
AlN (mp-661) <0 0 1> <0 0 1> 0.011 33.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.015 303.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.016 168.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.016 166.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.021 236.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.026 236.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.026 166.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.026 236.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.030 166.0
AlN (mp-661) <1 0 1> <1 0 0> 0.030 287.5
C (mp-66) <1 0 0> <0 0 1> 0.032 269.7
C (mp-48) <0 0 1> <0 0 1> 0.034 101.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.036 166.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.041 191.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.043 191.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.048 134.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.049 191.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.051 191.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.052 303.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.055 191.7
BN (mp-984) <0 0 1> <0 0 1> 0.063 134.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.077 95.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.077 166.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.077 33.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.078 168.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.079 202.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.081 166.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.083 134.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.084 236.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.084 236.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.084 95.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.084 166.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.085 236.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.086 236.0
Si (mp-149) <1 0 0> <0 0 1> 0.091 236.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.091 33.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.091 168.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.092 236.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.097 33.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.098 166.0
C (mp-66) <1 1 0> <0 0 1> 0.098 269.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.101 134.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.101 166.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 19 4 1 0 0
19 74 4 -1 0 0
4 4 35 0 0 0
1 -1 0 11 0 0
0 0 0 0 11 1
0 0 0 0 1 27
Compliance Tensor Sij (10-12Pa-1)
14.6 -3.7 -1.3 -0.9 0 0
-3.7 14.6 -1.3 0.9 0 0
-1.3 -1.3 29.3 0 0 0
-0.9 0.9 0 91.6 0 0
0 0 0 0 91.6 -1.7
0 0 0 0 -1.7 36.5
Shear Modulus GV
20 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
1.38
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.92 -0.00 -0.00
-0.00 4.92 -0.00
-0.00 -0.00 4.24
Dielectric Tensor εij (total)
13.73 -0.00 -0.00
-0.00 13.73 -0.00
-0.00 -0.00 8.23
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.69
Polycrystalline dielectric constant εpoly
(total)
11.90
Refractive Index n
2.17
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2Sn2O3 (mp-7502) 0.3144 0.009 3
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 Sn_d O
Final Energy/Atom
-4.9719 eV
Corrected Energy
-36.9101 eV
-36.9101 eV = -34.8033 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24816
Submitted by
User remarks:
  • Dirubidium ditin oxide

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)